An optimal density functional theory method for GaN and ZnO

被引：8

作者：

Yu, Hua-Gen ^{[1
]}

机构：

[1] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 512卷 / 4-6期

关键词：

(GA1-XZNX)(N1-XOX) SOLID-SOLUTION; VISIBLE-LIGHT ABSORPTION; CRYSTAL-STRUCTURE; WATER; PHOTOCATALYST; ORIGIN; PERFORMANCE; STATES; XRD;

D O I：

10.1016/j.cplett.2011.07.034

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report an optimal DFT method (bBLYP) for studying the GaN and ZnO systems. It is developed by modifying the exchange functional in the hybrid BLYP method in order to overcome the flaw of traditional DFT that often predict a rather small band gap for those semiconductors. Results show that the bBLYP method can describe not only correct band gaps of both GaN and ZnO wurtzite crystals, but also accurate properties of relevant small molecules. The application study of crystal-cut nanoparticles and nanowires reveals a new mechanism for band gap narrowing in GaN/ZnO. (C) 2011 Elsevier B.V. All rights reserved.

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页码：231 / 236

页数：6

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