硒化銦-石墨烯異質結構電導的第一原理研究

Abstract

這項研究是針對一系列由單層硒化銦（SL-InSe）和單層石墨烯（SLG）組成的凡德瓦異質結構所進行的第一原理研究。研究過程中，依照硒化銦與石墨烯層間不匹配（Mismatch）的邊界形貌將一系列異質結構量子元件劃分成兩類，以探究其性質差異並進行計算。 本研究關注的是硒化銦-石墨烯異質結構的量子傳輸特性，所有計算模擬的理論基礎結合了密度泛函理論（DFT）與Keldysh非平衡格林函數（NEGF）理論。進階的量子傳輸計算由Nanodcal完成，Nanodcal是一種基於NEGF-DFT理論方法的計算工具，本研究中使用的所有建模與計算工具包括：VASP，VESTA，Device Studio和Nanodcal。研究結果呈現出所選系列中硒化銦-石墨烯異質結構的量子傳輸趨勢。

This research is demonstrated for a ab initio study on a series of few-layered van der Waals heterostructures composed of single-layer (SL) indium selenide (InSe) and single-layer Graphene (SLG). The series of SL-InSe/SLG heterostructures contains two groups of bi-layer mismatched InSe-Graphene heterojunctions. This study focus on quantum transport properties of InSe-Graphene heterojunctions, and all calculations are based on density functional theory (DFT) simulations combined with the Keldysh non-equilibrium Green's function (NEGF) method. Advanced transport calculations are done by Nanodcal, a powerful tool based on NEGF-DFT, and all computational tools used in this study include VASP, VESTA, Device Studio, and Nanodcal. Our results highlight the tendency of quantum transport in each kind of bi-layer InSe-Graphene heterostructures.