제목 [2018.4.17][colloquium] Toward the first-principles design of next-generation nanodevices
작성자 물리학과홈피 등록일 2018-04-10 오전 11:25:58 조회수 109
추천 0 비추천 0
날짜 : 4월 17일 화요일
시간 : 오후 4시 30분
장소 : R404
연사 : 김용훈 교수님 ( KAIST EEWS 대학원 )
제목 : Toward the first-principles design of next-generation nanodevices
내용 : In the effort to develop advanced electronic, optoelectronic, energy, and bio devices based on emerging low-dimensional materials, first-principles or ab initio simulations are playing an increasingly important role by providing atomistic information that are not easily obtained in experiments. In this talk, I will first demonstrate the wide-range capacity of first-principles simulations based on density functional theory (DFT) and DFT-based non-equilibrium Green’s function (NEGF) formalisms by predicting that (1) silicon passivation is a promising scheme to stabilize the edge states and magnetism in zigzag graphene nanoribbons, and (2) ultrahigh negative differential resistance can be obtained from the nanowires derived from recently synthesized trimethylsulfonium lead triiodide (CH3)3SPbI3 perovskite. Finally, I will discuss the limitations of DFT-NEGF in simulating the finite-bias non-equilibrium electronic structure of nanoscale junctions and describe the multi-space DFT formalism that we have recently developed and goes beyond the standard DFT-NEGF. As an application example, I will discuss the simulations on graphene-based vertical heterosturcture tunneling transistors, which is a promising platform to realize next-generation “More Moore” and “More than Moore” devices.

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