MoB₂ Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS ₂/MoB ₂ Heterostructure: A First-Principles Study

We have performed the density functional theory calculations on heterostructure (HS) of MoS₂ and MoB₂ monolayers. The aim of this study is to assess the influence of MoB₂ on electron transport of adjacent MoS₂ layer. In present investigation we predict that the electronic properties of MoS₂ monolayer is influenced by 4d-states of Mo in MoB₂ monolayer. Whereas, the B atoms of MoB₂ and S atoms of MoS₂ exhibit overlapping of intermediate atomic orbitals thereby collectively construct the interfacial electronic structure observed to be metallic in nature. From charge density calculations, we have also determine that the charge transfer is taking place at the interface via B-2p and S-3p states. The bonds at the interface are found to be metallic which is also confirmed by adsorption analysis. Thermoelectric performance of this HS is found be in good agreement with available literature. Low Seebeck coefficient and high electrical conductivity further confirms the existence of metallic state of the HS.