Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (10): 1841-1846.doi: 10.3866/PKU.WHXB201408042

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Structure Modulation of GaAs Nanowires by Surface Modification

CUI Jian-Gong, ZHANG Xia, YAN Xin, LI Jun-Shuai, HUANG Yong-Qing, REN Xiao-Min   

  1. State Key Laboratory of Information Photonics & Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, P. R. China
  • Received:2014-05-26 Revised:2014-08-01 Published:2014-09-30
  • Contact: ZHANG Xia E-mail:xzhang@bupt.edu.cn
  • Supported by:

    The project was supported by the National Key Basic Research Program of China (973) (2010CB327600), National Natural Science Foundation of China (61020106007, 61376019), and Natural Science Foundation of Beijing, China (4142038).

Abstract:

The electronic structure tailoring of GaAs nanowires through surface modification was investigated by first-principles calculations. The effect of different surface-passivation materials (H, F, Cl, Br, and I) on the electronic structure of the GaAs nanowires was studied. The results show that for different atoms, the tailoring of the electronic structure is mainly determined by their passivation ability. The surface modification tunes the bandgap and also the bandgap types. The electronic structure of the GaAs nanowires was determined by the surface states and the quantum-confinement effect jointly. The amplitude of the bandgap variation on the diameter is different for the GaAs nanowires modified with different materials. Surface modification offers a new way to tailor the bandgap of GaAs nanowires without changing their diameter or crystal structure.

Key words: GaAs nanowire, First-principles calculation, Surface dangling bond, Surface modification, Electronic structure

MSC2000: 

  • O641