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 optimiz...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.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 51372203the National Basic Research Program of China under Grant No 2011CB605806+1 种基金the Basic Research Foundation of Northwestern Polytechnical University under Grant Nos JCY20130114 and JCY20110248the Foreign Talents Introduction and Academic Exchange Program under Grant No B08040
文摘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.
