Janus transition metal dichalcogenides in combination with MoS2 for high-efficiency photovoltaic applications: a DFT study

Abstract

Exotic features of two-dimensional materials have been demonstrated, making them particularly appealing for both photocatalytic and photovoltaic applications. van der Waals corrected density functional theory calculations were performed on AAII-Se MoSSe, AAII-Te MoSTe, and AAII-Se WSSe heterostructures in this study. Our findings reveal that the heterostructures have high stability due to the tiny lattice mismatch and binding energy, which is extremely favorable for epitaxial growth of these heterostructures. According to the electronic band gap calculation, AAII-Se MoSSe and AAII-Se WSSe are semiconducting materials, while AAII-Te MoSTe has metallic properties. Interestingly, all three heterostructures have type II band gap alignment, which is advantageous for photovoltaic and photocatalytic applications. Furthermore, it was discovered that AAII-Se MoSSe and AAII-Se WSSe heterostructures exhibit high power conversion efficiency of up to 12.15% and 9.37%, respectively. Based on these intriguing features, the two heterostructures are excellent prospects for photovoltaic applications. The heterostructures have no appropriate band edge sites for overall water splitting at pH = 0, but they are good for the oxygen evolution process. It is feasible to alter the position of the band edges using strain resulting in improved overall water splitting by the heterostructures.