2019-01-012024-05-17https://scholars.lib.ntu.edu.tw/handle/123456789/674684摘要：原子設計形成的材料具備豐富的晶體結構並呈現各種各樣、不同於塊材的新穎現象，例如二維拓樸半導體的量子自旋霍爾效應和在石墨稀之Klein paradox現象。運用這些新穎材料可能造就全新的科學技術。然而，要充分利用這些新穎現象去產生新功能，人們唯有充分理解其起因和機理。因此本計畫旨在建立在量子力學上的第一原理電子結構計算和分子動力學模擬探討所設計材料之新穎性質，尋找材料新功能。在本計畫中，我們擬通過第一原理計算來探討新材料的新穎電學特性、磁學特性、自旋相關之傳輸與光學特性、相變和非線性光學等性質，掌握它們的起因和機理，並評估它們的應用潛力。我們並將著重理論與實驗科學家的合作搭配，一起研究和開發新興材料。 具體來講，我們將重點研究(但不局限於)議題包括(1)尋找與設計新穎半導體材料之電與磁學性質，(2)探討新材料之自旋相關之傳輸與光學特性並尋找其隱藏的新物理現象，(3)探討新材料非線性光學、磁光及電光特性，(4)建立新穎雙光源電子能譜儀用於探測基本之物理與化學反應過程，(5)利用所發現之新物理現象發展高效能光電元件與生物偵測器，(6)發展多功能原子設計新材料之元件，包含可撓性，可伸縮性與自我供電，並集中不同光電特性於一體。 <br> Abstract: It is anticipated that atomically designed semiconductor composites can span a wide range of atomic structures and host a rich variety of fascinating phenomena that are absent in conventional crystals, such as the Klein paradox in graphene and quantum spin Hall effect in topological semiconductors. Harnessing these extraordinary emergent properties of these novel materials has the potential to transform modern technologies. In order to exploit these novel phenomena for various applications, one should thoroughly understand the mechanisms that control the physical and chemical properties of the designed materials. In this proposal, we will therefore include quantum mechanics-based ab initio electronic structure calculations and molecular dynamics simulations, not only to fully understand the fascinating phenomena, but also to suggest and propose new materials with desired properties. In this proposal, we will use the ab initio computational methods to extensively investigate the novel electronic, transport, magnetic and optical properties of our newly designed semiconductors materials and to assess their application potentials. We will also integrate our theoretical and experimental colleagues, together to advance material research in National Taiwan University. Specifically, we will focus on but not limited to design the materials, having strong interactions among charge carriers, light, phonon, and spin. Proposed research projects include (1) searching and designing novel electronic and magnetic properties of these materials, (2) exploring spin-related transport, optics, new phase transitions and devices, (3) investigating the nonlinear optical properties as well as magneto-optical and electro-optical effects, (4) establishing novel dual-source electron spectroscopy systems to understand the underlying physical and chemical reaction processes, (5) developing high performance optoelectronic and biosensing devices based on the discovered new phenomena, and (6) searching and designing novel materials with multifunctionalities, such as flexibility, stretchability, and self-power devices.半導體材&#63934第一原理理論計算電子能帶結構磁性自旋傳輸與光學特性非線性光學光電元件雙光源電子能譜儀。atomically designed materialab initio calculationelectronic band structuremagnetismspin-transportphase transitionnonlinear opticsoptoelectronic devicesbio-sensorsdual-source electron spectroscopy.