Exploring Multifunctional Applications of Hexagonal Boron Arsenide Sheet: A DFT Study

[Image: see text] The electronic, transport, optical, thermoelectric, and thermodynamic properties of the two-dimensional (2D) stable monolayer of boron arsenide (BAs) sheets have been investigated using state-of-art theoretical calculations. The energetic, dynamic, thermal, and mechanical stability of the BAs sheet have also been studied to unravel the feasibility of experimental realization of this material. Interestingly, the band gap of this semiconducting sheet changes from direct into indirect band gap material by the application of biaxial strain of 10% and it becomes metallic at 14% of biaxial strain. Furthermore, positive phonon vibrational modes have been observed for all applied biaxial strains, which ensure the stability of the sheet under strain. The semiconducting property is preserved when cutting 2D sheet into one-dimensional nanoribbons, and the band gap is size dependent. In addition, the calculated optical properties exhibit strong anisotropy. BAs nanomaterial has strong adsorption in the UV–visible region. The calculated Seebeck coefficient and power factor values show that BAs sheet is an ideal candidate for thermal management and thermoelectric applications. Finally, the thermodynamic properties have been calculated on the basis of the phonon frequencies. These rich properties of BAs nanosheets endow the system with promising applications in nanoelectronics and photovoltaics.