First-principle Study on Transport Properties of 2D Janus NbSeTe-MoSeTe-NbSeTe Lateral Heterostructure

• 1、State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876

Abstract：Two dimensional transition metal chalcogenides have important application prospects in optoelectronic devices, energy storage, catalysis and other fields due to their excellent properties. The research on this material covers its electronic properties, optical properties and so on, but the related research on transport properties is less. The electronic properties and applications of materials largely depend on their crystal structures. In this project, the first principles density functional theory and non-equilibrium Green\'s function are used to calculate the quantum transport of NbSeTe- MoSeTe- NbSeTe transport structure, and we study its electronic transport properties. By applying bias voltage to the electrode, the difference of transmission coefficient under different bias voltage and the relationship between current and bias voltage are discussed. By the means of analyzing the transmission spectrum of the non-equilibrium state of the device, we can understand the quantum transport properties of non-equilibrium state. When the bias voltage is less than 60mV, the transmission coefficient spectrum has no obvious change; while in 80mV or 100mV, it becomes larger having a positive effect on the current.

keywords： Semiconductor First principles Quantum transport Janus Lateral Heterostructure

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