Condensed Matter Physics, 2018, vol. 21, No. 4, 43601
DOI:10.5488/CMP.21.43601
arXiv:1812.08542
Title:
The structural, mechanical, electronic, optical and thermodynamic properties of t-X3As4 (X = Si, Ge and Sn) by first-principles calculations
Author(s):
 
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R. Yang
(School of Physics and Optoelectronic Engineering, Xidian University, Xi'an, Shaanxi 710071, PR China)
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Y. Ma
(School of Physics and Optoelectronic Engineering, Xidian University, Xi'an, Shaanxi 710071, PR China)
,
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Q. Wei
(School of Physics and Optoelectronic Engineering, Xidian University, Xi'an, Shaanxi 710071, PR China)
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D. Zhang
(National Supercomputing Center in Shenzhen, Shenzhen 518055, PR China)
,
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Y. Zhou
(Leihua Electronic and Technology Research Institute, Aviation Industry Corporation of China, Wuxi, Jiangsu 214063, PR China)
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The structural, mechanical, electronic, optical and thermodynamic properties of the t-X3As4 (X = Si, Ge and Sn) with tetragonal structure
have been investigated by first principles calculations. Our calculated results show that these compounds are mechanically and dynamically stable. By the study of elastic anisotropy,
it is found that the anisotropic of the t-Sn3As4 is stronger than that of t-Si3As4 and
t-Ge3As4. The band structures and density of states show that the t-X3As4 (Si, Ge and Sn) are semiconductors
with narrow band gaps. Based on the analyses of electron density difference, in t-X3As4 As atoms get electrons, X atoms lose electrons.
The calculated static dielectric constants, ε1(0), are 15.5, 20.0 and 15.1 eV for t-X3As4 (X = Si, Ge and Sn), respectively.
The Dulong-Petit limit of t-X3As4 is about 10 J mol-1K-1. The thermodynamic stability successively decreases
from t-Si3As4 to t-Ge3As4 to t-Sn3As4.
Key words:
t-X3As4, mechanical properties, optoelectronic properties, thermodynamic properties, first-principles calculations
PACS:
61.82.Bg, 62.20.dc, 71.20.Be, 71.15.Mb
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