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Cs/Li/O Co-adsorption on GaAs(001)β2 (2×4) surface: a first-principles research

XIAOHUA YU1,2,* , ZUDE JIN1,2

Affiliation

  1. Shanxi Province Intelligent Optoelectronic Sensing Application Technology Innovation Center, Yuncheng University, Yuncheng,044000, China
  2. Shanxi Province Optoelectronic Information Science and Technology Laboratory, Yuncheng University, Yuncheng, 044000, China

Abstract

In this work, DFT with plane-wave ultrasoft pseudopotential based on first-principles was used to investigate the Cs/Li-O co-adsorption on the GaAs(001)β2 (2×4) reconstruction surface. Firstly, the structural distortion, stability, and ionicity were analyzed. Subsequently, the photoemission properties were investigated in detail from three perspectives: dipole moment, band structure, and optical properties. Results showed that during Cs only activation and Cs/O activation, the proper introduction of Li atoms could improve the photoemission, but it should be noted that the introduction of too much Li atoms would reduce of photoemission. The optimal ratio of Cs to Li is 4:2 and 5:1 during the Cs only activation and Cs/O activation respectively..

Keywords

Cs/Li/O co-adsorption, Work function, Band structure, Optical properties.

Submitted at: April 24, 2025
Accepted at: April 6, 2026

Citation

XIAOHUA YU, ZUDE JIN, Cs/Li/O Co-adsorption on GaAs(001)β2 (2×4) surface: a first-principles research, Journal of Optoelectronics and Advanced Materials Vol. 28, Iss. 3-4, pp. 178-186 (2026)