Author Archive

Conference special issue: 6th EuChemS Conference on Green and Sustainable Chemistry

In celebration of the 6th EuChemS Conference on Green and Sustainable Chemistry, a series of journals across the Royal Society of Chemistry are hosting a themed collection to celebrate research in this area. As a global society publisher, the RSC positions itself as a leading voice for the chemical sciences, which puts sustainability in the spotlight. We recognise the potential of the chemical sciences to provide innovative solutions to the most pressing challenges – and the importance of giving a platform to scientists whose discoveries catalyse global change.

The journals that are available to receive submissions in response to this open call include Catalysis Science & TechnologyGreen ChemistryRSC AdvancesReaction Chemistry & Engineering and RSC Sustainability.

This collection will celebrate both the vibrant and collaborative spirit of the conference, and the contribution green & sustainable chemistry makes to solving global challenges.

The scope of this collection covers the breadth of green & sustainable chemistry, with emphasis on the following areas:

  • Alternative fuels and green energy
  • Benign low-energy chemical processes
  • Biomass and CO2 utilization
  • Green chemistry metrics and environmental assessment
  • Pollution prevention and remediation
  • Sustainable catalytic, industrial and synthetic processes
  • Waste recycling and valorisation and the circular (bio)economy

The submission deadline is 1st April 2024.

Manuscripts should be submitted via the Royal Society of Chemistry’s online submission service and the Editorial Office informed by email. Please state the code “XX6GCEUC24” in the “Comments to the Editor” submission question when you submit your manuscript, to indicate that this is a submission for the themed collection.

Please note that while we welcome submissions to all journals listed above, we are unable to guarantee peer review or eventual acceptance in your chosen journal. If a submission is not found to be suitable for the chosen journal, we will endeavour to find the most suitable home within the portfolio of journals included.

The Editorial Office reserves the right to check suitability of submissions in relation to the scope of the collection and inclusion of accepted articles in the collection is not guaranteed. All manuscripts will be subject to the journal’s usual peer review process. Accepted manuscripts will be added to the online collection as soon as they are online and they will be published in a regular issue of the journal.

 

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Themed collection: Nanomaterials in Drug Delivery

RSC Advances is delighted to present this themed collection titled ‘Nanomaterials in drug delivery’. This collection explores the latest developments in the design, preparation, and application of nanomaterials for drug delivery, understanding bio-nano interactions and biosystem parameters, assessing the safety of nanomedicine, and the potential limitations of nanomedicine fabrication including technical and legal aspects.

This collection has been Guest Edited by Dr Irina N. Savina (University of Brighton) and Professor Hélder A. Santos (University of Helsinki & University of Groningen). They provide an overview of the collection in this accompanying Editorial.

A selection of articles have been highlighted below, and you can view the full collection here.

Exosome-based drug delivery systems and their therapeutic applications
Jaewook Lee, Ji-Heon Lee, Kushal Chakraborty, Joon Hwang and Yong-Kyu Lee
RSC Adv., 2022, 12, 18475-18492

Functional block copolymer micelles based on poly (jasmine lactone) for improving the loading efficiency of weakly basic drugs
Aliaa Ali, Rajendra Bhadane, Afshin Ansari Asl, Carl-Eric Wilén, Outi Salo-Ahen, Jessica M. Rosenholm and Kuldeep K. Bansal
RSC Adv., 2022, 12, 26763-26775

Facile production of quercetin nanoparticles using 3D printed centrifugal flow reactors
Davide De Grandi, Alireza Meghdadi, Gareth LuTheryn and Dario Carugo
RSC Adv., 2022, 12, 20696-20713

View the full collection here

We welcome you to contribute to this collection. Please contact the Editorial Office to highlight your interest in submitting to this collection.

 

RSC Advances Royal Society of Chemistry

Submit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

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How can you reach the world with RSC Advances?

Learn more about our global presence and broad scope

In this blog post, you can discover how RSC Advances supports a global community of chemical scientists. We talk about this journal’s incredible editorial board and wide-ranging scope. Start reading to learn more.

Advancing chemistry. Supporting scientists.

RSC Advances sits at the heart of the chemical science community. We are passionate about chemistry, and we want to champion incredible science from around the world. Our brilliant editorial board connects us to scientists all over the planet and makes sure that every action we take benefits you. In our journal, you can discover research from a vast range of topics. If you’re looking for a platform for your next article, you can be reassured that we will consider any research that advances chemistry for a better, brighter future.

Exceeding the limits of what is possible

Chemistry fascinates us. This discipline is integral to life and impacts so many aspects of our world. The scope of RSC Advances is wide-ranging because we want to capture any research that can offer crucial insights and advance chemistry.

You can find a full outline of our scope on our main page. However, if you’re working on something that isn’t included on this list, please do send it to us to consider.

Taking knowledge further than ever before

Our community spans the entire globe – the research we publish comes from scientists in many different countries and institutions. We wholeheartedly believe that science can only progress when everyone has the opportunity to be heard. That’s why we are proud to publish articles from all corners of the globe. In 2022, we published work from over 105 countries, and in the years to come, we hope to publish from even more.

Behind every paper we publish is a group of expert editors from 24 countries. Our editors-in-chief, Karen Faulds and Russell Cox, lead the way to make sure that we publish high quality science for our broad readership.

For us, it is not just about publishing work from many countries and having a global presence. We also want to make sure that everyone – including funders, policymakers and the general public – has free, unrestricted access to the research we publish. As a gold open access journal, we champion free knowledge exchange for scientific advancement.

Discover more

Start your publishing journey with help and support. We have a range of resources on offer and easy ways for you to stay connected.

Visit our main page

Head to the author hub

Sign up for email alerts

 

 

 

 

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Call for papers: Nanoarchitectonics Advances: Bridge over Nanotechnology and Materials Science

 

RSC Advances is delighted to announce a new themed collection titled ‘Nanoarchitectonics Advances: Bridge over Nanotechnology and Materials Science’. This collection is Guest Edited by Katsuhiko Ariga (National Institute for Materials Science & The University of Tokyo, Japan), Hiromitsu Maeda (Ritsumeikan University, Japan), Stéphane Baudron (Université de Strasbourg-CNRS, France), and Yulan Chen (Jilin University, China).

Scope

Expanding and going beyond the field of nanotechnology, a new concept of nanoarchitectonics has been proposed. Nanoarchitectonics aims to construct materials with precise structures that achieve high performance from nanoscale units such as atoms, molecules, and nanomaterials. Beyond the well-known strategies of self-assembly and related strategies, nanoarchitectonics aims to construct material structures containing more asymmetric and hierarchical motifs from multiple components. Nanoarchitectonics bridges the missing link between nanotechnology and materials science. The impact of nanoarchitectonics goes beyond fabricating such structures to developing nanostructured materials useful for sensing, catalysis, energy, environmental, and biomedical applications.

Such attempts have in fact been widely studied but should be reconstructed under the name of nanoarchitectonics as a link between nanotechnology and materials science. This special issue will encompass the development of various functions enabled by this bottom-up approach to structure development. Examples of possible targets include:

1) Supramolecular assemblies and self-assemblies

2) Coordination nanostructures such as MOFs

3) Hybrids, composites, and blends that exhibit nanostructures and functions

4) Various other functional materials that include nanostructures

5) Sensing, catalytic, energy, environmental, biomedical and other applications

This special issue should not only describe conventional approaches, but also how the research relates to nanoarchitectonics.

Please make sure that your submission provides an insight that advances the chemistry field or is of interest to the chemistry community.

How to submit

Both Papers and Review articles will be considered for this issue. All submissions will be subject to an initial assessment by Associate Editors and, if suitable for the journal, they will be subject to rigorous peer review to meet the usual high standards of RSC Advances.

Our APC is among the lowest in the industry and there are no submission charges. Discounts and waivers are offered to authors from developing countries.

If you would like to submit to this issue the manuscript should be prepared according to our article guidelines and submitted via our online system anytime before the submission deadline of 30 July 2023. During submission, authors will be asked if they are submitting for a themed collection and should include the name of the themed collection. If you would like to submit but require additional time to prepare your article, please do let us know by contacting the journal.

RSC Advances Royal Society of ChemistrySubmit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

Keep up to date with our latest Popular Advances, Reviews, Collections & more by following us on Twitter. You can also keep informed by signing up to our E-Alerts.

 

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RSC Advances Emerging Investigators series 2021 – Author spotlight

Welcome to our Emerging Investigator Series 2021. This series showcases some of the very best work from chemists in the early stages of their independent careers. In keeping with the theme of RSC Advances as a cross-cutting chemistry journal, in this inaugural issue with the help of our Series Editor Professor James Batteas, 23 papers were published as part of the collection spanning the breadth of chemistry on topics ranging from the development and application of analytical tools and devices for chemical analysis, to the design and synthesis of bioactive materials for disease treatments, to catalysis and synthesis of new materials. You can read all about the contributions in this accompanying Editorial, prepared by the 2021 Series Editor James Batteas.

We would like to take this opportunity to highlight an author from the series, Dr. Scott Tsai. We interviewed Scott to find out more about his area of research and his contribution to the series.

An ultrafast enzyme-free acoustic technique for detaching adhered cells in microchannels
Alinaghi Salari, Sila Appak-Baskoy, Imogen R. Coe, Scott S. H. Tsai and Michael C. Kolios
RSC Adv., 2021,11, 32824-32829

Dr. Scott Tsai is the Director of the Graduate Program in Biomedical Engineering, and an Associate Professor in the Department of Mechanical and Industrial Engineering at Toronto Metropolitan University (formerly Ryerson University). His undergraduate training in Mechanical Engineering is from the University of Toronto, and his masters and PhD degrees in Engineering Sciences are from Harvard University. Dr. Tsai’s laboratory specializes in droplet and bubble microfluidics. His group also collaborates actively with hospital researchers to implement these technologies in medical applications related to kidney disease and prostate cancer. Dr. Tsai is a recipient of the United States’ Fulbright Visiting Research Chair Award, Government of Ontario’s Early Researcher Award, and Toronto Metropolitan University’s Deans’ Teaching Award.

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?

Our paper describes an acoustic force technique for detaching cells initially attached to a substrate. This approach is interesting because it is chemical-free, while conventional methods usually utilize enzymatic reactions that can damage the cell membrane.

How big an impact could your results potentially have?
The impact may be significant for detaching adherent cells from microfluidic or lab-on-a-chip devices, where, due to the nature of the slow-moving flows, conventional detachment methods require multiple washing steps. Our acoustic technique enables single-step cell detachment.

Could you explain the motivation behind this study?
Adherent cultured cells are used ubiquitously in laboratories, and most of the time researchers use trypsinization (an enzymatic method) to detach cells from the substrate. We were motivated to create a non-enzymatic approach that detaches cells rapidly.

In your opinion, what are the key design considerations for your study?
We wanted to minimize the duration of the cells’ exposure to acoustic forces. This was realized since, due to the nature of the acoustic perturbation we introduced, the acoustic excitation exposure the cells experienced was greatly reduced as soon as the cells detached from the substrate.

Which part of the work towards this paper proved to be most challenging?
As a researcher with a background in engineering and physics, I found the most challenging aspect of this work to be figuring out what characteristics of a cell detachment method are important for other researchers. For example, we learned that it was critical to demonstrate the re-attachment ability of the cells, and whether they can spread and regain their original morphology within a short period of time.

What aspect of your work are you most excited about at the moment?
Right now, we are working using a similar approach to generate acoustic microstreaming flows from adherent cells, and using the microstreaming velocity to predict the mechanical properties (like stiffness) of the cells. This is very exciting because existing gold-standard methods for measuring cellular mechanical properties are complicated, and we are developing an approach that can potentially help reduce the complexity.

How has your research evolved from your first article to this particular article?
I was trained as a fluid mechanician, so my first articles were all about fundamental fluid mechanics. Since becoming an independent investigator, and having my lab located in a hospital building, I’ve collaborated a lot more with biological scientists and clinicians, and learned much more about important questions in biology and medicines. Many of my more recent articles feature the application of physics and engineering to address biological questions.

What is the next step? What work is planned?
My lab is continuing our work on microfluidics with microbubbles, acoustics, and aqueous two-phase systems (ATPS). For now, we will continue developing these technologies while collaborating with hospital researchers to apply the technologies in pre-clinical and clinical settings.

Why did you want to publish in RSC Advances?
Several RSC journals, including Lab on a Chip, Soft Matter, and RSC Advances, are read broadly by researchers in my field. I wanted to publish in RSC Advances so that my colleagues throughout the world can see and read our article.

What are your thoughts on open access publishing?

I support the principle of open access publishing, but the publishing fees are painful to pay. As a result, I am only able to publish a small fraction of my papers with open access.

RSC Advances Royal Society of Chemistry

Submit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

Keep up to date with our latest  Popular Advances articles, Reviews, Collections & more by following us on Twitter. You can also keep informed by signing up to our E-Alerts.

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RSC Advances 2021 Outstanding Student Paper Award webinars

We are delighted to announce a series of webinars to celebrate the winners of our 2021 Outstanding Student Paper Awards.

RSC Advances Outstanding Student Paper Awards 2021 – these awards recognise outstanding work published in the journal in 2021, for which a substantial component of the research was conducted by a student. We received over 900 nominations, which were shortlisted, and the winning papers were then selected by our Editorial Board and Associate Editors.

You can view the winning contributions and hear more about the winners in our collection.

In a series of webinars, some of the award winners will present their research and there will be an opportunity to ask the winners questions about their work.

Registration is free, so sign up now to support our winners and hear about the exciting research that helped them to win the award!

RSC Advances Outstanding Student Award webinar part 1 – Tuesday 22nd November at 16:00-17:00 GMT

During this first webinar, we will hear from the following winners
Analytical chemistry winner: Vanessa N. Ataide, São Paulo University, Brazil
Energy chemistry winner: Alexandra H. Teodor, University of Tennessee at Knoxville and Oak Ridge National Laboratory, USA
Inorganic chemistry winner: Aayushi Arora, Doon University, India

[Registration link]

RSC Advances Outstanding Student Award webinar part 2 – Wednesday 30th November at 09:00-10:00 GMT

During this second webinar, we will hear from the following winners
Environmental chemistry winner: Yin Sim Ng, Universiti Sains Malaysia, Malaysia
Food chemistry winner: Yao Lu, Renmin University of China, China
Catalysis chemistry winner: Jairus L. Lamola, University of Johannesburg, South Africa
Organic chemistry winner: Ajaz Ahmed, Indian Institute of Integrative Medicine, India

[Registration link]

RSC Advances Outstanding Student Award webinar part 3Wednesday 30th November at 16:00-17:00 GMT

During this third and final webinar, we will hear from the following winners
Materials chemistry winner: Shyam K. Pahari, University of Massachusetts, USA
Computational and theoretical chemistry winner: Abhishek T. Sose, Virginia Tech, USA

[Registration link]

We hope to see you there!

 

 

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Call for papers: Nano and microscale modifications of biomaterials

RSC Advances is delighted to announce a new themed collection titled ‘Nano and microscale modifications of biomaterials’. This collection is Guest Edited by Professor Andrzej Zeliński (Gdańsk University of Technology, Poland) and Professor Beata Majkowska-Marzec (Gdańsk University of Technology, Poland).

Scope:

The rapid development of research in biomaterials in recent years can be noticed. On the other side, even obtaining a new or improved biomaterial, or a novel fabrication method, is a difficult task, and as a rule, such materials must be created and possess specific properties. The bulk properties determine some mechanical and some physical properties, but also an interface between a biomaterial and a human environment, bones, and tissue, decides on biocompatibility, adhesion between an implant and a tissue, surface hardness, and Young`s modulus, and most importantly, bioactivity and cytotoxicity. Therefore, the role of the surface is the most important among all considered features of the biomaterial.

This themed collection in RSC Advances aims to demonstrate the most recent advances in nano and micro-scale modifications of biomaterials. Such surface treatments can be performed by several techniques such as fine polishing, acidic and alkaline etching, anodic and micro-arc oxidation, and ion bombardment of the surface outer layer, and as numerous ceramic, polymer, metallic, and in particular composite coatings. Each of them can possess different microstructure, thickness, adhesion, wettability, corrosion behaviour, bioactivity, cytotoxicity, and antibacterial efficiency, depending on process parameters. It is already proven that the most important features are microstructure and topography, in nano and micro dimensions, and chemical and phase compositions of the surface layer and deposits. Therefore, research progress in this specific field can be highly diverse, as demonstrated by recent literature. In this special issue the emphasis is placed on the demonstration of links between nano and micro-scale surface modifications, and their effects on mechanical, chemical, physical, and biological properties.

How to submit:
Both Papers and Review articles will be considered for this issue. All submissions will be subject to an initial assessment by Associate Editors and, if suitable for the journal, they will be subject to rigorous peer review to meet the usual high standards of RSC Advances.

Our APC is among the lowest in the industry and there are no submission charges. Discounts and waivers are offered to authors from developing countries.

If you would like to submit to this issue the manuscript should be prepared according to our article guidelines and submitted via our online system anytime before the submission deadline of 15 June 2023. During submission, authors will be asked if they are submitting for a themed collection and should include the name of the themed collection. If you would like to submit but require additional time to prepare your article, please do let us know by contacting the journal.

RSC Advances Royal Society of ChemistrySubmit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

Keep up to date with our latest Popular Advances, Reviews, Collections & more by following us on Twitter. You can also keep informed by signing up to our E-Alerts.

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August 2022 RSC Advances Review Articles

Welcome to August’s Review round up!

Every month we update our 2022 Reviews in RSC Advances collection to showcase all of the review articles published in RSC Advances in 2022. Don’t forget to come back next month to check out our latest reviews.

We hope you enjoy reading and as always, all of our articles are open access so you can easily share your favourites online and with your colleagues.

Explore the full collection!

Browse a selection of our August reviews below:

Value-added materials recovered from waste bone biomass: technologies and applications
Abarasi Hart, Komonibo Ebiundu, Ebikapaye Peretomode, Helen Onyeaka, Ozioma Forstinus Nwabor and KeChrist Obileke
RSC Adv., 2022, 12, 22302-22330

The role of electrochemical biosensors in SARS-CoV-2 detection: a bibliometrics-based analysis and review
Shudan Mao, Li Fu, Chengliang Yin, Xiaozhu Liu and Hassan Karimi-Maleh
RSC Adv., 2022, 12, 22592-22607

Electrophilic halogenations of propargyl alcohols: paths to α-haloenones, β-haloenones and mixed β,β-dihaloenones
Pakorn Bovonsombat, Punyanuch Sophanpanichkul and Satreerat Losuwanakul
RSC Adv., 2022, 12, 22678-22694

Advanced developments in environmentally friendly lubricants for water-based drilling fluid: a review
Xiangyang Zhao, Daqi Li, Heming Zhu, Jingyuan Mab and Yuxiu An
RSC Adv., 2022, 12, 22853-22868

Heterocyclic compounds as a magic bullet for diabetes mellitus: a review
Umme Farwa and Muhammad Asam Raza
RSC Adv., 2022, 12, 22951-22973

Transition metal oxides as a cathode for indispensable Na-ion batteries
Archana Kanwade, Sheetal Gupta, Akash Kankane, Manish Kumar Tiwari, Abhishek Srivastava, Jena Akash Kumar Satrughna, Subhash Chand Yadav and Parasharam M. Shirage
RSC Adv., 2022, 12, 23284-23310

Insight into nanocrystal synthesis: from precursor decomposition to combustion
Buzuayehu Abebe, Dereje Tsegaye and H. C. Ananda Murthy
RSC Adv., 2022, 12,  24374-24389

Adipogenesis or osteogenesis: destiny decision made by mechanical properties of biomaterials
Ting Su, Mimi Xu, Feng Lu and Qiang Chang
RSC Adv., 2022, 12, 24501-24510

Submit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

Keep up to date with our latest Popular Advances, Reviews, Collections & more by following us on Twitter. You can also keep informed by signing up to our E-Alerts.

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August 2022 Popular Advances Articles

Welcome to August’s Popular Advances article round up!

Every month we update our 2022 RSC Advances Popular Advances Article Collection to showcase all of the articles selected by our reviewers and handling editors as Popular Advances in 2022. Don’t forget to come back next month to check out our latest Popular articles.

We hope you enjoy reading and as always, all of our articles are open access so you can easily share your favourites online and with your colleagues.

Explore the full collection!

Preparation of sodium silicate/red mud-based ZSM-5 with glucose as a second template for catalytic cracking of waste plastics into useful chemicals
Xiaofeng Wang, Fuwei Li, Asad Ali, Hengshuo Gu, Hongbing Fu, Zhixia Li  and Hongfei Lin
RSC Adv., 2022, 12, 22161-22174

Eight new phenolic acids from the leaves of Illicium dunnianum and their osteoprotective activities
Hai-bo Li, Sen-ju Ma, Ying-xin Shan, Ting Li, Zhen-zhong Wang, Wei Xiao, Zuo-cheng Qiu and Yang Yu
RSC Adv., 2022, 12, 21655-21661

Synthesis of novel benzothiazole derivatives and investigation of their enzyme inhibitory effects against Alzheimer’s disease
Şevval Karaca, Derya Osmaniye, Begum Nurpelin Sağlık, Serkan Levent, Sinem Ilgın, Yusuf Özkay, Ahmet Çağrı Karaburun, Zafer Asım Kaplancıklı and Nalan Gundogdu-Karaburun
RSC Adv., 2022, 12, 23626-23636

The remarkable performance of a single iridium atom supported on hematite for methane activation: a density functional theory study
Kefale Wagaw Yizengaw, Tigist Ayalew Abay, Delele Worku Ayele and Jyh-Chiang Jiang
RSC Adv., 2022, 12, 23736-23746

Submit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

Keep up to date with our latest  Popular Advances articles, Reviews, Collections & more by following us on Twitter. You can also keep informed by signing up to our E-Alerts.

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RSC Advances Popular Advances – an interview with Ali Rauf

We are very pleased to introduce Dr Ali Rauf, the corresponding author of the RSC Advances article Theoretical investigation of the optoelectronic response of highly correlated Cu3P photocatalyst. This paper became one of the newest additions to our Popular Advances collection. The Popular Advances collection is a selection of well-received RSC Advances articles, handpicked by our reviewers and handling editors.

Ali told us more about the work that went into this article and what he hopes to achieve in the future. If you would like to explore more of our Popular Advances, please find the full online collection here.

Meet the Author:

Ali Rauf presently works as Assistant Professor in the Department of Chemistry and Chemical Engineering, School of Science and Engineering, LUMS. Ali completed his Ph.D. in Chemical Engineering from Sungkyunkwan University, South Korea in 2018, and is now the PI of the Energy Materials groups at LUMS who specialize in materials design for energy environmental applications. During the initial years of Ali’s career, he has been more focused on experimental aspects of material design but over the period of time, he has realized the importance of theoretical study that actually compliments experimental results. Ali and his group have started studying various semiconductors using various DFT based approximations to find a theoretical explanation of experimental results. Ali and his group are very excited about this overlap between theoretical knowledge and experimentation, and will be employing DFT for the theoretical screening of suitable semiconductor materials for catalytic applications before the experimentation phase in any upcoming projects.

Could you briefly explain the focus of your article to the non-specialist (in one or two sentences only) and why it is of current interest?

The study focuses on finding the electronic and optical properties of a Cu3P semiconductor computationally using theoretical methods like Density Functional Theory (DFT). Moreover, advanced methods like the Bethe-Salpeter equation (BSE) were also used to find the optical properties comprising excitonic effects.

How big an impact could your results potentially have?

Although Cu3P has found applications in visible light photocatalysis, theoretically, its optoelectronic response had not been extensively studied. We employed advanced theories (BSE and BSE@hyhrid functional) to understand the underlying electronic structure. These properties are vital to understanding Cu3P better and fine-tuning it for green energy applications.

Could you explain the motivation behind this study?

The aim was to perform the theoretical study on Cu3P and compare the data with the experimentally obtained absorption data. We wanted to go beyond Independent Particle Approximation (IPA) and consider electron-hole interaction via BSE for the studied semiconductor. The BSE was solved not only after DFT + U, but also on top of hybrid functional (BSE@hybrid) to see the effect of the starting point in our optical results.

In your opinion, what are the key design considerations for your study.

The first thing was to select the material to probe. After the literature survey, we learned what was missing and determined our computational demand. We needed to apply several approximations in our study requiring various levels of computational resources, so the HPC cluster was used from the very start.

Which part of the work towards this paper proved to be most challenging?

1: Computational cost: When performing hybrid functional calculations, we faced memory issues. Similarly, BSE can quickly lead to such issues if we increase the convergence parameters in the BSE kernel.

2: Moreover, in selecting the Hubbard potentials (U term in DFT + U), we tried to find these parameters from the first-principle methods. However, the current theory in the QE code was not sufficient for the full-shell d-electron systems (like Cu). Therefore, we had to go back to the empirical approach in DFT + U, where we arbitrarily picked “U” values for our system.  

What aspect of your work are you most excited about at the moment?

In theory, we have seen such power to turn on/off interactions by applying approximations, when BSE (excitonic interactions turned on) performs much better than IPA (Independent Particle – without excitons). So, to get close to experimental absorption, excitonic physics is important in semiconductors (apart from low-dimensional systems).  

What is the next step? What work is planned?

We plan to form the heterostructure model of Cu3P with other suitable semiconductor photocatalysts to fine-tune the properties of the overall system or introducing the impurity to obtain something similar.

Theoretical investigation of the optoelectronic response of highly correlated Cu3P photocatalyst

Haseeb Ahmad, Ali Rauf and Shoaib Muhammad

RSC Adv., 2022, 12, 20721-20726

Submit to RSC Advances today! Check out our author guidelines for information on our article types or find out more about the advantages of publishing in a Royal Society of Chemistry journal.

Keep up to date with our latest Popular Advances, Reviews, Collections & more by following us on Twitter. You can also keep informed by signing up to our E-Alerts.

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