Abstract
Abstract This study investigates the electronic, optical, thermoelectric, and thermodynamic properties of BAs using Density Functional (DFT) and Semi-Classical Boltzmann theories. The band gap, initially determined by the GGA approximation, is refined using the TB-mBJ method, HSE, SOC and GGA+U inelectronic property. Our calculations show a significant reduction in the band gap closed by the various approaches when aluminum (Al) is introduced into the BAs lattice, extending the material`s light absorption spectrum into the visible range. The thermoelectric properties of both pure and Al-doped BAs are evaluated near the Fermi level at various temperatures. The positive Seebeck coefficient indicates p-type behavior, and Al incorporation enhances electrical conductivity. The mechanical properties indicate that the compounds are stable. These findings denote potential applications for Al-doped BAs in thermoelectric and optoelectronic devices.
Published Version
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