First-principles investigation of type-II GaO/MX2 (M = Mo, W; X = S, Se) van der Waals heterostructures for enhanced optoelectronic, photocatalytic and energy conversion applications.
Two-dimensional (2D) van der Waals heterostructures (vdWHs) offer an effective strategy to enhance the electronic, optical and photocatalytic properties of 2D materials. In this paper, first-principles calculations were used to calculate the structural stability, electronic properties, interfacial charge transfer, opti...