Band structure of silicon and germanium thin films based on first principles

doi:10.1088/1674-1056/26/3/037302

Abstract In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory (DFT) with the generalized gradient approximation (GGA) are carried out to investigate the energy band gap structure on silicon (Si) and germanium (Ge) nanofilms. Simulation results show that the band gaps in Si (100) and Ge (111) nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and 7.25 nm respectively, but the band gaps of Si (111) and Ge (110) nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si (110) and Ge (100) nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si^(1-x)/2Ge^xSi^(1-x)/2 sandwich structure become the direct-gap structure in a certain area whether (111) or (100) surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.

Keywords: direct band gap first principles calculation quantum confinement effect nanofilms

Received: 19 September 2016
Revised: 30 November 2016
Accepted manuscript online:

PACS:	73.20.At	(Surface states, band structure, electron density of states)
	78.66.Db	(Elemental semiconductors and insulators)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11264007 and 61465003).

Corresponding Authors: Wei-Qi Huang, Yan-Lin Tang
E-mail: wqhang@gzu.edu.cn;tylgzu@163.com

Cite this article:

Xue-Ke Wu(吴学科), Wei-Qi Huang(黄伟其), Zhong-Mei Huang(黄忠梅), Chao-Jian Qin(秦朝建), Tai-Ge Dong(董泰阁), Gang Wang(王刚), Yan-Lin Tang(唐延林) Band structure of silicon and germanium thin films based on first principles 2017 Chin. Phys. B 26 037302

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