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<p>Based on first-principles calculations within the framework of density functional theory, this study systematically investigates how biaxial strain regulates the stability, electronic structure, and optical properties of monolayer GaSe with adsorbed As atoms. The results show that the most stable adsorption site is the bridge site, with an adsorption energy of −1.134&#xa0;eV. As adsorption reduces the GaSe bandgap from 1.606&#xa0;eV to 0.484&#xa0;eV, indicating pronounced electronic modulation. Moreover, biaxial strain enables continuous tuning of the electronic structure: within −9% to 9% strain, compressive strain increases the bandgap up to 0.941&#xa0;eV, strengthening the semiconducting character, whereas tensile strain progressively narrows the bandgap and leads to complete closure at 9% strain, driving a semiconductor-to-metal transition. Electronic-structure analysis attributes this strain sensitivity to the coupled effects of As-4p localized states near the Fermi level and strain-induced modifications of the GaSe band structure. Optical calculations further indicate that tensile strain induces a pronounced redshift in the imaginary part of the dielectric function and the absorption spectrum, while substantially enhancing low-energy light absorption. The static dielectric constant reaches its maximum as the bandgap approaches closure, reflecting enhanced polarizability. Overall, these findings elucidate the atomic-scale synergy between adsorption and strain, providing a theoretical basis for strain-engineered property tuning in two-dimensional materials and offering insights for the design of tunable optoelectronic devices.</p>

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First-Principles Study of Biaxial Strain Effects on Photoelectric Properties of As-Adsorbed Monolayer GaSe

  • 期刊论文

  • 发表日期：

    2026年5月17日

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  • Ruiyuan Li,
  • Lu Yang,
  • Yuan Liu,
  • Zilian Tian

摘要

Based on first-principles calculations within the framework of density functional theory, this study systematically investigates how biaxial strain regulates the stability, electronic structure, and optical properties of monolayer GaSe with adsorbed As atoms. The results show that the most stable adsorption site is the bridge site, with an adsorption energy of −1.134 eV. As adsorption reduces the GaSe bandgap from 1.606 eV to 0.484 eV, indicating pronounced electronic modulation. Moreover, biaxial strain enables continuous tuning of the electronic structure: within −9% to 9% strain, compressive strain increases the bandgap up to 0.941 eV, strengthening the semiconducting character, whereas tensile strain progressively narrows the bandgap and leads to complete closure at 9% strain, driving a semiconductor-to-metal transition. Electronic-structure analysis attributes this strain sensitivity to the coupled effects of As-4p localized states near the Fermi level and strain-induced modifications of the GaSe band structure. Optical calculations further indicate that tensile strain induces a pronounced redshift in the imaginary part of the dielectric function and the absorption spectrum, while substantially enhancing low-energy light absorption. The static dielectric constant reaches its maximum as the bandgap approaches closure, reflecting enhanced polarizability. Overall, these findings elucidate the atomic-scale synergy between adsorption and strain, providing a theoretical basis for strain-engineered property tuning in two-dimensional materials and offering insights for the design of tunable optoelectronic devices.