We have located links that may give you full text access.
First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP 2 : implications for photovoltaic applications.
Binary II-V semiconductors are highly optically active materials, possess high intrinsic mechanical and chemical durability, and have electronic properties ideal for optoelectronic applications. Among them, zinc diphosphide (ZnP2 ) is a promising earth-abundant absorber material for solar energy conversion. We have investigated the structural, mechanical, and optoelectronic properties of both the tetragonal (α) and monoclinic (β) phases of ZnP2 using standard, Hubbard-corrected and screened hybrid density functional theory methods. Through the analysis of bond character, band gap nature, and absorption spectra, we show that there exist two polymorphs of the β phase (denoted as β 1 and β 2 ) with distinct differences in the photovoltaic potential. While β 1 exhibits the characteristics of metallic compounds, β 2 is a semiconductor with predicted thin-film photovoltaic absorbing efficiency of almost 10%. The α phase is anticipated to be an indirect gap material with a calculated efficiency limited to only 1%. We have also analysed and gained insights into the electron localization function, projected density of states and projected crystal orbital Hamilton populations for the analogue bonds between the α and β-ZnP2 . In light of these calculations, a number of previous discrepancies have been solved and a solid ground for future employment of zinc diphosphides in photovoltaics has been established.
Full text links
Related Resources
Trending Papers
Heart failure with preserved ejection fraction: diagnosis, risk assessment, and treatment.Clinical Research in Cardiology : Official Journal of the German Cardiac Society 2024 April 12
Proximal versus distal diuretics in congestive heart failure.Nephrology, Dialysis, Transplantation 2024 Februrary 30
Efficacy and safety of pharmacotherapy in chronic insomnia: A review of clinical guidelines and case reports.Mental Health Clinician 2023 October
World Health Organization and International Consensus Classification of eosinophilic disorders: 2024 update on diagnosis, risk stratification, and management.American Journal of Hematology 2024 March 30
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app