Cargando…
A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations
In this study, we predicted and investigated a new light-element compound B-C-N in Pm phase, denoted as Pm-BCN, using density functional theory. Pm-BCN is mechanically, dynamically, and thermodynamically stable. The elastic moduli of Pm-BCN are larger than those of other B-C-N and light-element comp...
Autores principales: | , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9103693/ https://www.ncbi.nlm.nih.gov/pubmed/35591520 http://dx.doi.org/10.3390/ma15093186 |
_version_ | 1784707614146297856 |
---|---|
author | Ma, Zhenyang Tang, Chunzhi Shi, Chunlei |
author_facet | Ma, Zhenyang Tang, Chunzhi Shi, Chunlei |
author_sort | Ma, Zhenyang |
collection | PubMed |
description | In this study, we predicted and investigated a new light-element compound B-C-N in Pm phase, denoted as Pm-BCN, using density functional theory. Pm-BCN is mechanically, dynamically, and thermodynamically stable. The elastic moduli of Pm-BCN are larger than those of other B-C-N and light-element compounds, such as P2(1)3 BN, B(2)C(3), P4/m BN, Pnc2 BN, and dz4 BN. By studying the mechanical anisotropy of elastic moduli, we proved that Pm-BCN is a mechanically anisotropic material. In addition, the shear anisotropy factors A(2) and A(Ba) of Pm-BCN are smaller than those of the seven B-C-N compounds mentioned in this paper. Pm-BCN is a semiconductor material with an indirect and wide band gap, suggesting that Pm-BCN can be applied in microelectronic devices. |
format | Online Article Text |
id | pubmed-9103693 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-91036932022-05-14 A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations Ma, Zhenyang Tang, Chunzhi Shi, Chunlei Materials (Basel) Article In this study, we predicted and investigated a new light-element compound B-C-N in Pm phase, denoted as Pm-BCN, using density functional theory. Pm-BCN is mechanically, dynamically, and thermodynamically stable. The elastic moduli of Pm-BCN are larger than those of other B-C-N and light-element compounds, such as P2(1)3 BN, B(2)C(3), P4/m BN, Pnc2 BN, and dz4 BN. By studying the mechanical anisotropy of elastic moduli, we proved that Pm-BCN is a mechanically anisotropic material. In addition, the shear anisotropy factors A(2) and A(Ba) of Pm-BCN are smaller than those of the seven B-C-N compounds mentioned in this paper. Pm-BCN is a semiconductor material with an indirect and wide band gap, suggesting that Pm-BCN can be applied in microelectronic devices. MDPI 2022-04-28 /pmc/articles/PMC9103693/ /pubmed/35591520 http://dx.doi.org/10.3390/ma15093186 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Ma, Zhenyang Tang, Chunzhi Shi, Chunlei A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations |
title | A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations |
title_full | A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations |
title_fullStr | A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations |
title_full_unstemmed | A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations |
title_short | A New BCN Compound with Monoclinic Symmetry: First-Principle Calculations |
title_sort | new bcn compound with monoclinic symmetry: first-principle calculations |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9103693/ https://www.ncbi.nlm.nih.gov/pubmed/35591520 http://dx.doi.org/10.3390/ma15093186 |
work_keys_str_mv | AT mazhenyang anewbcncompoundwithmonoclinicsymmetryfirstprinciplecalculations AT tangchunzhi anewbcncompoundwithmonoclinicsymmetryfirstprinciplecalculations AT shichunlei anewbcncompoundwithmonoclinicsymmetryfirstprinciplecalculations AT mazhenyang newbcncompoundwithmonoclinicsymmetryfirstprinciplecalculations AT tangchunzhi newbcncompoundwithmonoclinicsymmetryfirstprinciplecalculations AT shichunlei newbcncompoundwithmonoclinicsymmetryfirstprinciplecalculations |