|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'506'133
Articles rated: 2609
26 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
Ab initio calculations of the structural, electronic and elastic properties of the MZN2 (M=Be, Mg; Z=C, Si) chalcopyrite semiconductors | | C.-G. Ma
; D.-X. Liu
; T.-P. Hu
; Y. Wang
; Y. Tian
; M.G. Brik
; | | Date: |
17 Apr 2015 | | Abstract: | Four ternary semiconductors with the chalcopyrite structure (BeCN2, BeSiN2,
MgCN2, and MgSiN2) were studied using the first principles methods. The
structural, electronic, optical and elastic properties were calculated. All
these materials were found to be the indirect band gap semiconductors, with the
calculated band gaps in the range from 3.46 eV to 3.88 eV. Comparison of the
degree of covalency/ionicity of the chemical bonds in these compounds was
performed. Anisotropy of the optical properties of these tetragonal crystals
was demonstrated by calculating the real and imaginary parts of the dielectric
function {epsilon}. Anisotropy of the elastic properties of these materials
was analyzed by plotting the three-dimensional dependences of the Young moduli
and their two-dimensional cross-sections. It was also shown (at least,
qualitatively) that there exists a correlation between the optical and elastic
anisotropy: the most optically anisotropic MgSiN2 is also most elastically
anisotropic material in the considered group. High hardness (bulk moduli up to
300 GPa) together with large band gaps may lead to new potential applications
of these compounds. | | Source: | arXiv, 1504.4440 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER