Ionization potentials of semiconductors from first-principles

doi:10.1063/1.4826321

CORC > 北京大学 > 化学与分子工程学院

	Ionization potentials of semiconductors from first-principles
	Jiang, Hong ; Shen, Yu-Chen
刊名	journal of chemical physics
	2013
关键词	SURFACE-STATES ELECTRON CORRELATION ENERGY-CONVERSION WORK FUNCTION BAND-GAPS GW METHOD PHOTOEMISSION DISCONTINUITIES SOLIDS PRINCIPLES
DOI	10.1063/1.4826321
英文摘要	The ionization potential is the key to determine the absolute positions of valence and conduction bands of a semiconductor with respect to the vacuum level, which play a crucial role in physical and chemical properties of surfaces and interfaces. In spite of its far-reaching significance, theoretical determination of ionization potentials has not attained as much attention as that of band gaps. In this work, a set of prototypical semiconductors are considered to establish the performance of the state-of-the-art first-principles approaches. We have shown that in general Kohn-Sham density functional theory with local density approximation or generalized gradient approximation (LDA/GGA) significantly underestimates the ionization potentials of semiconductors. When the quasi-particle correction from many-body perturbation theory in the GW approximation is taken into account, the agreement between theory and experiment can be greatly improved. We have made a critical comparison between two GW correction schemes, one taking into account the GW correction to the valence band maximum (VBM) of the bulk system, and the other based on the assumption that the LDA/GGA gives correct band gap center (BGC). Our study shows that the VBM scheme is better founded theoretically and leads to closer agreement with experiment practically than the BGC scheme. For semiconductors with shallow semicore states, for which the band gaps from the GW approach also exhibit significant errors, there is still significant discrepancy between GW and experiment, indicating the necessity to go beyond the standard GW approach for these materials. (C) 2013 AIP Publishing LLC.; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 0; ARTICLE; 16; 139
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150705]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Jiang, Hong,Shen, Yu-Chen. Ionization potentials of semiconductors from first-principles[J]. journal of chemical physics,2013.
APA	Jiang, Hong,&Shen, Yu-Chen.(2013).Ionization potentials of semiconductors from first-principles.journal of chemical physics.
MLA	Jiang, Hong,et al."Ionization potentials of semiconductors from first-principles".journal of chemical physics (2013).