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Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their utilisation in optoelectronic devices. The electronic structures and bond relaxation of two-dimensional (2D) Sb/transition metal disulfides (TMDs, MoSe 2 , and MoTe 2 ) van der Waals heterostructures were systematically studied using the bond-charge (BC) correlation and hybrid density functional theory. We found that the Sb/MoSe 2 and Sb/MoTe 2 heterostructures had indirect band gaps of 0.701 and 0.808 eV, respectively; further, these heterostructures effectively modulated the band gaps of MoSe 2 (1.463 eV) and MoTe 2 (1.173 eV).The BC correlation revealed four bonding and electronic contributions (electron-holes, antibonding, nonbonding, and bonding states) of the heterostructures. Our results provide an in-depth understanding of the Sb/TMD van der Waals heterojunction, which should be utilised to design 2D metal/semiconductor-based devices.

Binding energy and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T‐type WTe2/MoS2 heterostructure are combined. It is found that the electronic probability and electronic dispersion in the valence band of the WTe2/MoS2 heterostructure can be precisely determined based on electronic entropy. The energy‐band projection method and electronic entropy are remarkable approaches for analyzing the electronic properties of various structures based on density functional theory calculations. Hence, a new method is provided to describe the electronic properties of T‐type heterostructures, and the electron and bonding state probabilities are calculated.

This study aims to determine moiré patterns on the two-dimensional (2D) BN/SiC heterojunction at lattice strains of 5% and 7% and different incident angles, which can be applied to photoelectric detection technology.