"

Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

First-principles study of sulfur passivation of GaP(001) surface at one-monolayer coverage

D. F. LI1,2,* , H. Y. XIAO1, X. T. ZU1, K. Z. LIU3

Affiliation

  1. Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, People’s Republic of China
  2. Institute of Applied Physics and College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing, 400065, People’s Republic of China
  3. National Key Laboratory for Surface Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621907, People’s Republic of China

Abstract

Using first-principles total energy method, we have studied the structural and electronic properties of Ga- and P-terminated GaP(001)(1×2) surfaces adsorbed with one monolayer of sulfur. It was found that the sulfur atoms prefer to occupy bridge sites and the periodicity becomes (1×1) on both Ga- and P-terminated surfaces. The S-Ga bond was confirmed to be stronger than the S-P bond. The electronic analysis showed that the surface state within the energy gap on the Ga-terminated GaP surface was noticeably reduced by the sulfur adsorption, while such reduction does not occur on the P-terminated surface due to the S-P antibonding state. The nearly filled S dangling bonds on the Ga-terminated surface make this surface resistant to contamination..

Keywords

Density functional theory, GaP, Passivation effect, Energy band structure, Density of states.

Submitted at: April 10, 2008
Accepted at: Oct. 7, 2008

Citation

D. F. LI, H. Y. XIAO, X. T. ZU, K. Z. LIU, First-principles study of sulfur passivation of GaP(001) surface at one-monolayer coverage, Journal of Optoelectronics and Advanced Materials Vol. 10, Iss. 10, pp. 2732-2737 (2008)