奈米電子與混成分子元件是當代資訊科技發展的重要基礎，其中，諸多新穎材料陸續被發現，特別是低維半導體材料受到廣大的關注，然而，傳統元件經驗公式和古典擴散理論已經無法準確解釋這類新穎材料在奈米尺度下的量子侷限效應與載子傳輸等特性，造成下一代量子積體電路設計上的困難，因此，使用基於第一原理計算來預測奈米材料量子行為是一種新興的理論模擬方法，本論文利用基於密度泛函理論與非平衡格林函數方法的第一原理計算，從原子級觀點建構模型，研究奈米電子與混成分子元件系統中的量子傳輸行為。我們預測由 Si(110) 基板與 C70/C60 奈米線組成的周期性混成分子元件中的負微分電阻特性，與實驗量測的結果相符。我們探討單壁奈米碳管與多烯烴分子橋接合所造成的分子元件中傳輸與電導之特性，我們發現量子干涉效應在分子電子元件傳輸上扮演重要角色。我們研究銅電極與二氧化矽薄膜中介面相依的電導與介電層的絕緣極限，我們發現不同氧原子濃度在介電層邊界上的變化，可有效影響漏電流數值與崩潰強度。我們研究數層二維碲烯的異向電導，我們的量子傳輸計算顯示沿著二維碲烯弱鍵結方向有高電導，與文獻計算的結果相符。我們探討二維過渡金屬二硫化物與不同種金屬電極的接觸電阻，通過計算不同的金屬電極 (金、鈦、銦、鋁、錫烯和銻烯) 與雙層二硫化鉬接面的量子傳輸，我們發現最低接觸電阻發生在銦金屬與二硫化鉬的頂接觸介面。最後，我們研究鎳電極邊緣接觸的單層二硫化鎢雙閘極電晶體的傳輸特性，在通道長二十奈米時，有極佳的元件特性，包括操作開關比大於十的十一次方個數量級、次臨界擺幅為 75 (mV/dec)、操作電壓下的接觸電阻為 191.5 (Ω·μm)。透過這些模擬計算，我們不僅可以深入瞭解奈米電子元件實驗中觀測到的現象，更可預測量子元件與電路的新穎特性，以期對量子科技的發展有所助益。

This dissertation presents computational analyses of quantum transport in nanoelectronic and hybrid molecular devices, using the first-principles modeling package, Nanodcal, based on density functional theory and nonequilibrium Green’s function technique. Our atomistic modeling allows us not only to understand the observed physical phenomenon but also to make precisely quantitative predictions for experiments. We predict the negative differential resistance characteristics of a single C70/C60 nanowires on the C60/Si(110) template, consisting with experimental data. We investigate the conduction properties of carbon nanotube (CNT)-polyene-CNT junctions, showing that the destructive interference can occur in such junctions and significantly affect their quantum transport. We study the interfacial-dependent leakage currents through the silicon-dioxide layer in between the copper electrodes, where the oxygen concentration at the interfaces is a key factor. We study the anisotropic conduction of few-layered tellurene and find that the highest anisotropic transport character occurs in two layers tellurene slab along the weak interlayer coupling direction. We investigate the contact resistances between bilayer molybdenum disulfide (MoS2) and different metals (gold, titanium, indium, aluminum, stanene, and antimonene), and find that the best contact occurs at the interface of indium and MoS2. Finally, we model the operating characteristics of a tungsten disulfide monolayer edge contacted with nickel electrodes as a dual-gate field effect transistor (FET) and find that such a FET with a channel length of 20 nm has ON/OFF ratio of 1011, subthreshold swing of 75 (mV/dec) and on-state contact resistance of 191.5 (Ω·μm). Through these calculations, we can not only gain in-depth understandings of the phenomena observed in the experiments of nanoelectronics, but also predict the novel properties of quantum devices and circuits, contributing to the development of quantum science and technology.

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