Structural and Electronic Properties of Sulfur-Passivated InAs(001) ( 2×6 ) Surface
LI Deng-Feng 1**, GUO Zhi-Cheng1, LI Bo-Lin1, DONG Hui-Ning1, XIAO Hai-Yan2
1Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065 2Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054
Structural and Electronic Properties of Sulfur-Passivated InAs(001) ( 2×6 ) Surface
LI Deng-Feng 1**, GUO Zhi-Cheng1, LI Bo-Lin1, DONG Hui-Ning1, XIAO Hai-Yan2
1Department of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065 2Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054
摘要The structural and electronic properties of S-passivated InAs(001)-(2×6) and InAs(001)−(2×1) surfaces are studied by first−principles total-energy calculations. Based on the calculated adsorption energies and electronic properties, we propose that the reconstruction of a S-treated InAs(001) surface should be InAs(001)–(2×6)S rather than InAs(001)−(2×1)S. This is similar to the adsorption behavior of S on a GaAs(001) surface. The Fermi level of an InAs(001)−(2×6)S surface exists above the conduction band minimum by 371 meV and the energy gap becomes 0.145 eV smaller than the clean surface. A strong surface electron accumulation layer is formed and downward band bending is increased, which is in good agreement with recent experiments.
Abstract：The structural and electronic properties of S-passivated InAs(001)-(2×6) and InAs(001)−(2×1) surfaces are studied by first−principles total-energy calculations. Based on the calculated adsorption energies and electronic properties, we propose that the reconstruction of a S-treated InAs(001) surface should be InAs(001)–(2×6)S rather than InAs(001)−(2×1)S. This is similar to the adsorption behavior of S on a GaAs(001) surface. The Fermi level of an InAs(001)−(2×6)S surface exists above the conduction band minimum by 371 meV and the energy gap becomes 0.145 eV smaller than the clean surface. A strong surface electron accumulation layer is formed and downward band bending is increased, which is in good agreement with recent experiments.
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