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<p>First-principles calculations based on density functional theory are employed in this study to systematically investigate the electronic and optical properties of bilayer borophene, with a particular focus on the regulatory effects induced by the adsorption of different numbers of Li atoms. The results demonstrate that among bilayer borophene systems with varying Li adsorption concentrations, the system with the lowest adsorption energy (−6.686&#xa0;eV) exhibits the highest structural stability. By precisely controlling the number of adsorbed Li atoms, a qualitative transition from metallic to semiconducting behavior occurs when four Li atoms are adsorbed. This transition is accompanied by pronounced band splitting in the electronic structure, forming a distinctive “double peak-double valley” configuration. At this point, the adsorbed system becomes a direct bandgap semiconductor with a bandgap of 0.2878&#xa0;eV. Calculations of optical properties further reveal that, compared with intrinsic bilayer borophene, the absorption edge of the Li-adsorbed system exhibits a redshift, and both the intensity and positions of the absorption peaks undergo regular variations. These phenomena are closely associated with the reconstruction of the electronic structure induced by Li adsorption. This study provides a theoretical foundation for modulating the electronic and optical properties of two-dimensional borophene materials via alkali metal adsorption.</p>

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Modulation of the Electronic Band Structure of Bilayer Borophene Using Adsorption of Different Numbers of Lithium Atoms

  • 期刊论文

  • 发表日期：

    2026年4月20日

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  • Junchi Ma,
  • Xiangtian Bu,
  • Haiyang Song,
  • Yan Yang,
  • Fushi Jiang,
  • Kunpeng Zhou,
  • Weihua Wang

摘要

First-principles calculations based on density functional theory are employed in this study to systematically investigate the electronic and optical properties of bilayer borophene, with a particular focus on the regulatory effects induced by the adsorption of different numbers of Li atoms. The results demonstrate that among bilayer borophene systems with varying Li adsorption concentrations, the system with the lowest adsorption energy (−6.686 eV) exhibits the highest structural stability. By precisely controlling the number of adsorbed Li atoms, a qualitative transition from metallic to semiconducting behavior occurs when four Li atoms are adsorbed. This transition is accompanied by pronounced band splitting in the electronic structure, forming a distinctive “double peak-double valley” configuration. At this point, the adsorbed system becomes a direct bandgap semiconductor with a bandgap of 0.2878 eV. Calculations of optical properties further reveal that, compared with intrinsic bilayer borophene, the absorption edge of the Li-adsorbed system exhibits a redshift, and both the intensity and positions of the absorption peaks undergo regular variations. These phenomena are closely associated with the reconstruction of the electronic structure induced by Li adsorption. This study provides a theoretical foundation for modulating the electronic and optical properties of two-dimensional borophene materials via alkali metal adsorption.