Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations
| Autor: | Xuhong Liu, Dayun Wang, Zhenyang Ma, Xinhai Yu, Chunlei Shi |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Band gap Modulus 02 engineering and technology mechanical properties 01 natural sciences lcsh:Technology Article Shear modulus Computational chemistry Lattice (order) C/Si/Ge-group-V compounds electronic properties anisotropic properties 0103 physical sciences General Materials Science 010306 general physics Anisotropy lcsh:Microscopy lcsh:QC120-168.85 Bulk modulus Condensed matter physics lcsh:QH201-278.5 lcsh:T 021001 nanoscience & nanotechnology lcsh:TA1-2040 Density functional theory Direct and indirect band gaps lcsh:Descriptive and experimental mechanics lcsh:Electrical engineering. Electronics. Nuclear engineering 0210 nano-technology lcsh:Engineering (General). Civil engineering (General) lcsh:TK1-9971 |
| Zdroj: | Materials, Vol 10, Iss 8, p 912 (2017) Materials; Volume 10; Issue 8; Pages: 912 Materials |
| ISSN: | 1996-1944 |
| Popis: | The structural, mechanical, elastic anisotropic, and electronic properties of Pbca-XN (X = C, Si, Ge) are investigated in this work using the Perdew–Burke–Ernzerhof (PBE) functional, Perdew–Burke–Ernzerhof for solids (PBEsol) functional, and Ceperly and Alder, parameterized by Perdew and Zunger (CA–PZ) functional in the framework of density functional theory. The achieved results for the lattice parameters and band gap of Pbca-CN with the PBE functional in this research are in good accordance with other theoretical results. The band structures of Pbca-XN (X = C, Si, Ge) show that Pbca-SiN and Pbca-GeN are both direct band gap semiconductor materials with a band gap of 3.39 eV and 2.22 eV, respectively. Pbca-XN (X = C, Si, Ge) exhibits varying degrees of mechanical anisotropic properties with respect to the Poisson’s ratio, bulk modulus, shear modulus, Young’s modulus, and universal anisotropic index. The (001) plane and (010) plane of Pbca-CN/SiN/GeN both exhibit greater elastic anisotropy in the bulk modulus and Young’s modulus than the (100) plane. |
| Databáze: | OpenAIRE |
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