First-principles study of the surface energy and work function of III-V semiconductor compounds

W. Liu, W. T. Zheng, and Q. Jiang

Phys. Rev. B 75, 235322 – Published 22 June 2007

Abstract

Surface energy and work function of 12 III-V semiconductors, AlP, AlAs, AlSb, AlBi, GaP, GaAs, GaSb, GaBi, InP, InAs, InSb, and InBi, on (110) surfaces are calculated using ab initio density functional theory. The obtained values are proportional to the corresponding cohesive energy and are in good agreement with available experimental data and theoretical models. The linear relationship among cohesive energy, surface energy, and work function is interpreted by analyzing their electronic properties where four (110) surfaces of Al series semiconductors, AlP, AlAs, AlSb, and AlBi, are taken as examples.

Received 12 January 2007

DOI:https://doi.org/10.1103/PhysRevB.75.235322

Authors & Affiliations

W. Liu, W. T. Zheng, and Q. Jiang^*

Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science and Engineering, Jilin University, Changchun 130022, China

^*Author to whom correspondence should be addressed; FAX: +86 431 85095876; jiangq@jlu.edu.cn

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Issue

Vol. 75, Iss. 23 — 15 June 2007

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Physical Review B

covering condensed matter and materials physics