화학공학소재연구정보센터
Chemical Physics Letters, Vol.728, 124-131, 2019
Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications
First-principle calculations have been executed to examine the optical and electronic properties of two-dimensional GaN/BAs heterostructures with three possible stacking orders. It has been disclosed that these heterostructures are semiconductors and dynamically stable. Also, it should be accentuated that AB and BB stackings have indirect band gaps of about 1.71 and 1.685 eV, respectively. Most importantly, AA stacking exhibit a direct band gap of 0.676 eV pointing out that it is helpful to photocatalysis. Owing to special optical and electronic properties of GaN/BAs vdW heterostructures, it is ratiocinated that these heterostructures can be congenial for the solar cell applications.