文献类型：期刊文献

英文题名：Structural and optical properties of β-Si12-xC xN16 (x=0, 4, 6, 8, 12) crystals by first principles calculations

作者：Zhou, Jicheng[1]; Peng, Yinqiao[1,2]; Wang, Yunyun[1]; Tan, Xiaochao[1]

机构：[1] School of Energy Science and Engineering, Central South University, Changsha 410083, China; [2] College of Information, GuangDong Ocean University, Zhanjiang 524088, China

年份：2014

卷号：64

起止页码：83

外文期刊名：Physica E: Low-Dimensional Systems and Nanostructures

收录：EI(收录号：20143218046436)、Scopus(收录号：2-s2.0-84905381843)

语种：英文

外文关键词：Lattice constants - Light transmission - Optical properties - Calculations - Nitrogen compounds - Density functional theory

外文摘要：Using the density functional theory of first-principles calculations and the CASTEP module in Material Studio 5, the calculations of the structural and optical properties of the β-Si12-nCnN16 (n=0, 4, 6, 8, 12) crystals were performed. The results show that the lattice constants a, c and cell volume of the silicon carbonitride crystals become smaller, while their a/c ratio is essentially unchanged when Si atoms are continually replaced by C atoms, and these confirm they maintain isotropic shrinkage in the lattice a and c direction. The band structures of the β-Si12-nCnN16 (n=4, 6, 8) crystals are closer to β-Si12N16 rather than β-C 12N16. The β-Si12N16 structure allows highest light transmission while the β-C12N16 structure allows lowest light transmission, and there is no significant difference among the light transmission for the other three structures. The absorption peaks moves to shorter wavelength side with more C replacing Si of the β-Si12N16 structure. ? 2014 Elsevier B.V.