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05월 20일 18시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능
제125회 대한화학회 학술발표회 및 총회
Theoretical studies on the electronic structure and band alignment of photoactive materials with self-consistent hybrid functional
2020년 2월 6일 12시 47분 48초
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화 16시 : 10분
Physical Chemistry -
Recent Progress in Theoretical and Computational Chemistry
Won June Kim
Department of Biology and Chemistry, Changwon National University, Korea
Electronic structures, especially band gaps and band alignments of the materials are the key ingredients to understand and control the characteristics and efficiency of materials for optoelectronics, energy materials, photovoltaics, photocatalysts, and their interfaces. The study of these properties is highly limited in the conventional DFT due to its well-known problem of band gap underestimation. To remedy this problem, various methods have been developed to treat so-called ‘self-energy’ in more sophisticated way than the (semi-)local exchange-correlation functionals. Hybrid functionals, such as PBE0 and HSE, are one of the methods and they mix a portion of Hartree-Fock (HF) exchange energy with the (semi-)local exchange-correlation functionals. However, these functionals leads to an empirical parameters, so that approaches to reduce such empiricism were demanded. Recently, G. Galli and co-workers [J. H. Skone
, 195112, (2014).] have developed a new method to determine the portion of HF mixing in the self-consistent manner, which is called
self-consistent hybrid (sc-hybrid) functionals
. In this talk, I present the applications of sc-hybrid functional on the studies of the electronic structure and band gap alignment of nitride and oxide semiconductors, which are the potential materials for photocatalytic and photovoltaic devices. The electronic structures with sc-hybrid functional show not only a comparable performance with the quasiparticle GW approximation, but also much cheaper computational cost. With this advantage, we also studied the band alignment of the surface of various phases of titania and the effect of solvent to the electronic structure of them.
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