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<p>In this study, electronic and thermoelectric properties of bilayer GeB/BP have been investigated by combining the first-principles calculations based on density functional theory and the semi-classical Boltzmann transport equations. The dynamical and chemical stabilities of bilayer GeB/BP are confirmed via their phonon spectra and cohesive energy. The electronic band structure of bilayer GeB/BP has been calculated using the generalized gradient approximation (GGA) and hybrid functional theory (HSE06). The energy band gaps of bilayer GeB/BP are found to be 0.19&#xa0;eV (indirect) and 0.26&#xa0;eV (direct) for GGA and HSE06, respectively. The electronic transport coefficients (Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit (ZT)) exhibit an isotropic behavior. The calculations show that the bilayer GeB/BP is a <i>p</i>-type semiconductor. At room temperature, the Seebeck coefficient and figure of merit were determined to be 317&#xa0;µV/K and 0.9, respectively. In addition to the electronic computations for the unstrained bilayer GeB/BP, calculations related to strain are also carried out. The application of compressive strain could lead to a transition from a semiconductor to a metal. Our results have suggested that the bilayer GeB/BP would be a perfect candidate for highly efficient thermoelectric materials.</p>

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Electronic and thermoelectric properties of bilayer GeB/BP: first-principles calculation

  • 期刊论文

  • 发表日期：

    2025年1月7日

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  • Mojtaba Ashhadi

摘要

In this study, electronic and thermoelectric properties of bilayer GeB/BP have been investigated by combining the first-principles calculations based on density functional theory and the semi-classical Boltzmann transport equations. The dynamical and chemical stabilities of bilayer GeB/BP are confirmed via their phonon spectra and cohesive energy. The electronic band structure of bilayer GeB/BP has been calculated using the generalized gradient approximation (GGA) and hybrid functional theory (HSE06). The energy band gaps of bilayer GeB/BP are found to be 0.19 eV (indirect) and 0.26 eV (direct) for GGA and HSE06, respectively. The electronic transport coefficients (Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit (ZT)) exhibit an isotropic behavior. The calculations show that the bilayer GeB/BP is a p-type semiconductor. At room temperature, the Seebeck coefficient and figure of merit were determined to be 317 µV/K and 0.9, respectively. In addition to the electronic computations for the unstrained bilayer GeB/BP, calculations related to strain are also carried out. The application of compressive strain could lead to a transition from a semiconductor to a metal. Our results have suggested that the bilayer GeB/BP would be a perfect candidate for highly efficient thermoelectric materials.