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세미나 [07/31] First-principles materials by design for thermodynamically stable low-dimensional electrides 2017.07.20 172

- 개최일시 : 2017 07 31 월요일 10:30 ~ 11:30

- 개최장소 : 4공학관 D408

- 세미나 제목: First-principles materials by design for thermodynamically stable low-dimensional electrides

- 발표초록 :

Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. A realization of electrides containing anionic electrons has been a great challenge because of their thermodynamic stability. For example, experimentally, only a couple of layered nitrides and carbides have been identified as 2D electrides. Here, we report new thermodynamically stable low-dimensional (1D and 2D) electrides by using a first-principles global structure optimization method, phonon spectrum analysis, and molecular dynamics simulation. The method was applied to binary compounds consisting of alkaline-earth elements as cations and group VA, VIA, or VIIA nonmetal elements as anions, and further extended to <~100K materials in databases. We demonstrated a new avenue to discover new electrides and provide new design principles, which will significantly boost the discovery of this new class of material with great technical application.

 

 

강연자  : 윤미나 (Center for Nanophase Materials Sciences Oak Ridge National Laboratory & Dept. of Physics and Astronomy Univ. of Tennessee)

초청자 : 전기전자공학과 교수 이태윤

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