Thermodynamic optoelectronic and photovoltaic properties of Al-doped boron arsenide alloy

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.