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High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study

Recently, two-dimensional semiconductor materials with moderate band gaps and significant light absorption have been highly sought for application in photocatalysis and nanoelectronics. In this study, novel monolayer SiN and GeN have been predicted by using first-principles calculations. They have e...

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Detalles Bibliográficos
Autores principales: Zhang, Kaining, Li, Nan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9051932/
https://www.ncbi.nlm.nih.gov/pubmed/35498442
http://dx.doi.org/10.1039/d0ra00964d
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author Zhang, Kaining
Li, Nan
author_facet Zhang, Kaining
Li, Nan
author_sort Zhang, Kaining
collection PubMed
description Recently, two-dimensional semiconductor materials with moderate band gaps and significant light absorption have been highly sought for application in photocatalysis and nanoelectronics. In this study, novel monolayer SiN and GeN have been predicted by using first-principles calculations. They have excellent thermal and dynamic stabilities and present indirect band gaps of 2.58 eV and 2.21 eV with anisotropic carrier mobility, respectively. Suitable band gaps and band edges of SiN and GeN indicate that they can simultaneously produce both hydrogen and oxygen in the pH range of 6 to 14 and 0 to 10, respectively. Theoretical studies on strain engineering show that their band gaps could be effectively tuned by both biaxial tensile and compressive strain. Our work enriches the family of two-dimensional semiconductor materials and shows that monolayer SiN and GeN are promising candidates for electronic devices and photocatalysis.
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spelling pubmed-90519322022-04-29 High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study Zhang, Kaining Li, Nan RSC Adv Chemistry Recently, two-dimensional semiconductor materials with moderate band gaps and significant light absorption have been highly sought for application in photocatalysis and nanoelectronics. In this study, novel monolayer SiN and GeN have been predicted by using first-principles calculations. They have excellent thermal and dynamic stabilities and present indirect band gaps of 2.58 eV and 2.21 eV with anisotropic carrier mobility, respectively. Suitable band gaps and band edges of SiN and GeN indicate that they can simultaneously produce both hydrogen and oxygen in the pH range of 6 to 14 and 0 to 10, respectively. Theoretical studies on strain engineering show that their band gaps could be effectively tuned by both biaxial tensile and compressive strain. Our work enriches the family of two-dimensional semiconductor materials and shows that monolayer SiN and GeN are promising candidates for electronic devices and photocatalysis. The Royal Society of Chemistry 2020-04-08 /pmc/articles/PMC9051932/ /pubmed/35498442 http://dx.doi.org/10.1039/d0ra00964d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Zhang, Kaining
Li, Nan
High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study
title High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study
title_full High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study
title_fullStr High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study
title_full_unstemmed High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study
title_short High stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study
title_sort high stability and visible-light photocatalysis in novel two-dimensional monolayer silicon and germanium mononitride semiconductors: first-principles study
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9051932/
https://www.ncbi.nlm.nih.gov/pubmed/35498442
http://dx.doi.org/10.1039/d0ra00964d
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