關肇正陳穎叡Kaun, Chao-ChengChen, Yiing-Rei蔡晴羽Cai, Sylvia Qingyu2019-09-052024-06-242019-09-052019http://etds.lib.ntnu.edu.tw/cgi-bin/gs32/gsweb.cgi?o=dstdcdr&s=id=%22G060541040S%22.&%22.id.&http://rportal.lib.ntnu.edu.tw:80/handle/20.500.12235/102525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.硒化銦石墨烯二維材料異質結構量子傳輸奈米元件第一原理計算密度泛函理論非平衡格林函數理論Indium SelenideGraphene2D MaterialsHeterostructuresQuantum TransportNanodevicesAb Initio CalculationsDFTNEGF