Abstract
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.
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