Effects of N on Electronic and Mechanical Properties of H-Type SiC

Structural, electronic and mechanical properties of the nH-SiC （n = 2, 4, 6, 8 and 10） polytypes are calculated by using the first-principles calculations based on the density-functional theory approach. The optimized lattice parameters of nH-SiC are in good agreement with the experimental data. The...

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Published inChinese physics letters Vol. 32; no. 8; pp. 135 - 138
Main Author 刘运芳 成来飞 曾庆丰 张立同
Format Journal Article
LanguageEnglish
Published 01.08.2015
Subjects
Elastic constants
Electronics
Lattice parameters
Mathematical analysis
Mechanical properties
Modulus of elasticity
Polytypes
SiC
Silicon carbide
体积弹性模量
力学性能分析
密度泛函理论
机械性能
电子
第一性原理计算
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Summary:Structural, electronic and mechanical properties of the nH-SiC （n = 2, 4, 6, 8 and 10） polytypes are calculated by using the first-principles calculations based on the density-functional theory approach. The optimized lattice parameters of nH-SiC are in good agreement with the experimental data. The mechanical properties, including elastic constants, bulk modulus, Young＇s modulus, shear modulus and Poisson＇s ratio, are calculated. The analysis of elastic properties indicates that the effects of n on the mechanical properties of the five nil-SiC structures have no difference. The indirect band gap relationship for the live polytypes is Ebg2H 〉 Ebg4H 〉 Ebg6H 〉 Ebg10H 〉 EbgsH.
Bibliography:11-1959/O4
Structural, electronic and mechanical properties of the nH-SiC （n = 2, 4, 6, 8 and 10） polytypes are calculated by using the first-principles calculations based on the density-functional theory approach. The optimized lattice parameters of nH-SiC are in good agreement with the experimental data. The mechanical properties, including elastic constants, bulk modulus, Young＇s modulus, shear modulus and Poisson＇s ratio, are calculated. The analysis of elastic properties indicates that the effects of n on the mechanical properties of the five nil-SiC structures have no difference. The indirect band gap relationship for the live polytypes is Ebg2H 〉 Ebg4H 〉 Ebg6H 〉 Ebg10H 〉 EbgsH.
LIU Yun-Fang, ZENG Qing-Feng, CHENG Lai-Fei, ZHANG Li-Tong（ 1 Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polyteehnical University, Xi＇an 710072 2International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi＇an 710072）
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/32/8/087103