First-principles studies on the electronic and contact properties of monolayer GaSTe-metal contacts.

Monolayer (ML) Janus III-VI compounds have attracted the use of multiple competitive platforms for future-generation functional electronics, including non-volatile memories, field effect transistors, and sensors. In this work, the electronic and interfacial properties of ML GaSTe-metal (Au, Ag, Cu, and Al) contacts are systematically investigated using first-principles calculations combined with the non-equilibrium Green's function method. The ML GaSTe-Au/Ag/Al contacts exhibit weak electronic orbital hybridization at the interface, while the ML GaSTe-Cu contact exhibits strong electronic orbital hybridization.

Interfacial electronic states and self-formed asymmetric Schottky contacts in polar α-InSe/Au contacts.

In recent years, the two-dimensional (2D) semiconductor α-InSe has great potential for applications in the fields of electronics and optoelectronics due to its spontaneous iron electrolysis properties. Through ab initio electronic structure calculations and quantum transport simulations, the interface properties and transport properties of α-InSe/Au contacts with different polarization directions are studied, and a two-dimensional α-InSe asymmetric metal contact design is proposed. When α-InSe is polarized upward, it forms an n-type Schottky contact with Au.

First-principles study on electronic states of InSe/Au heterostructure controlled by strain engineering.

The development of low-dimensional multifunctional devices has become increasingly important as the size of field-effect transistors decreases. In recent years, the two-dimensional (2D) semiconductor InSe has emerged as a promising candidate for applications in the fields of electronics and optoelectronics owing to its remarkable spontaneous polarization properties. Through first-principles calculations, the effects of the polarization direction and biaxial tensile strain on the electronic and contact properties of InSe/Au heterostructures are investigated.

First principles studies on the electronic and contact properties of single layer 2H-MoS/1T'-MX heterojunctions.

Constructed in-plane heterojunction contacts between the semiconducting 2H phase (as the channel) and the metallic 1T' phase (as the electrode), two-dimensional (2D) transition metal dichalcogenide (TMD) field-effect transistors (FETs) have received much recent attention because they significantly reduce contact resistance. In this paper, quantum transport simulation is done to study and predict the electronic states and contact properties of the 2H-MoS/1T'-MX (WS, TaSe, NbSe, MoSe, TaS, and NbS) in-plane heterojunctions. It is found that the interfacial states are not obvious and the fluctuation of the average electron density at the 1T'/2H phase boundary is small for all 2H-MoS/1T'-MX heterojunctions.