Cs ADSORPTION ON GaAS(001) As-RICH β2 (2×4) AND Ga-RICH (4×2) RECONSTRUCTION PHASES: A FIRST-PRINCIPLES RESEARCH

Xiaohua Yu (), Huixia Sun () and Guirong Shao ()
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Xiaohua Yu: Department of Physics and Electronic Engineering, Yuncheng University, Yuncheng 044000, P. R. China
Huixia Sun: Department of Physics and Electronic Engineering, Yuncheng University, Yuncheng 044000, P. R. China
Guirong Shao: Department of Physics and Electronic Engineering, Yuncheng University, Yuncheng 044000, P. R. China

Surface Review and Letters (SRL), 2021, vol. 28, issue 03, 1-8

Abstract: Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), the adsorption of Cs atom on As-rich GaAs(001)β2(2×4) reconstruction phase and Ga-rich GaAs(001)(4×2) reconstruction phase are investigated. The adsorption energy, work function, dipole moment, ionicity, band structure and density of state (DOS) of Cs adsorbed GaAs β2(2×4) and (4×2) models are calculated. The stability and electronic structure of Cs adsorbed GaAs β2(2×4) and (4×2) models are compared. Result shows that β2(2×4) phase is stable than the (4×2) phase and after that Cs adsorption β2(2×4) phase is more beneficial for photoemission.

Keywords: First-principles; Cs adsorption; electronic structure (search for similar items in EconPapers)
Date: 2021
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DOI: 10.1142/S0218625X21500074

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