Understanding Bond Relaxation and Electronic Properties of T-Type WTe2/MoS2 Heterostructure using Binding Energy and Bond Charge Models

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.