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Title: Stability of S and Se induced reconstructions on GaP(001)(2×1) surface

Abstract

The structural and electronic properties of S- and Se- passivated GaP(001)(2×1) surfaces were studied using first-principles simulations. Our calculations showed that the most stable structure consists of a single chalcogen atom (S or Se) in the first crystal layer, which is bonded to two Ga atoms of the second layer, and the third P layer replaced by chalcogen atoms, similar to the passivation of GaAs(001)(2×1) surface by chalcogen atoms. The structural parameters were determined and the surface band characters and the local density of states were also analyzed. The results showed that the preferable structure has no surface states in the bulk band gap, but the energy band gaps of the S- and Se-adsorbed GaP(001) surfaces are 1.83eV and 1.63eV, respectively. The passivation effects for the S- and Se-adsorbed surfaces are similar to each other.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1000596
Report Number(s):
PNNL-SA-73824
Journal ID: ISSN 0921-4526; PHYBE3; KC0201020; TRN: US201101%%400
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physica B Condensed Matter, 405(20):4262-4266
Additional Journal Information:
Journal Volume: 405; Journal Issue: 20; Journal ID: ISSN 0921-4526
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ATOMS; PASSIVATION; STABILITY; Density functional theory; GaP; Passivation effect; Electronic property

Citation Formats

Li, D F, Guo, Zhi C, Xiao, Hai Yan, Zu, Xiaotao T, and Gao, Fei. Stability of S and Se induced reconstructions on GaP(001)(2×1) surface. United States: N. p., 2010. Web. doi:10.1016/j.physb.2010.07.021.
Li, D F, Guo, Zhi C, Xiao, Hai Yan, Zu, Xiaotao T, & Gao, Fei. Stability of S and Se induced reconstructions on GaP(001)(2×1) surface. United States. https://doi.org/10.1016/j.physb.2010.07.021
Li, D F, Guo, Zhi C, Xiao, Hai Yan, Zu, Xiaotao T, and Gao, Fei. 2010. "Stability of S and Se induced reconstructions on GaP(001)(2×1) surface". United States. https://doi.org/10.1016/j.physb.2010.07.021.
@article{osti_1000596,
title = {Stability of S and Se induced reconstructions on GaP(001)(2×1) surface},
author = {Li, D F and Guo, Zhi C and Xiao, Hai Yan and Zu, Xiaotao T and Gao, Fei},
abstractNote = {The structural and electronic properties of S- and Se- passivated GaP(001)(2×1) surfaces were studied using first-principles simulations. Our calculations showed that the most stable structure consists of a single chalcogen atom (S or Se) in the first crystal layer, which is bonded to two Ga atoms of the second layer, and the third P layer replaced by chalcogen atoms, similar to the passivation of GaAs(001)(2×1) surface by chalcogen atoms. The structural parameters were determined and the surface band characters and the local density of states were also analyzed. The results showed that the preferable structure has no surface states in the bulk band gap, but the energy band gaps of the S- and Se-adsorbed GaP(001) surfaces are 1.83eV and 1.63eV, respectively. The passivation effects for the S- and Se-adsorbed surfaces are similar to each other.},
doi = {10.1016/j.physb.2010.07.021},
url = {https://www.osti.gov/biblio/1000596}, journal = {Physica B Condensed Matter, 405(20):4262-4266},
issn = {0921-4526},
number = 20,
volume = 405,
place = {United States},
year = {Fri Oct 15 00:00:00 EDT 2010},
month = {Fri Oct 15 00:00:00 EDT 2010}
}