Mina Yoon
University of Tennessee, USA
Title: Materials by design for thermodynamically stable electrides
Biography
Biography: Mina Yoon
Abstract
Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of atomic proximities, are receiving interest for their high performance in various optoelectronics 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 first-principle 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 less than ~100 K 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.
Recent Publications:
1.W Ming, M Yoon, M H Du, F Liu, K Lee, S W Kim (2016) Two-dimensional electrides predicted by global structure optimization. J. Am. Chem. Soc. 138: 15336.
2.Mahjouri Samani Masoud et al. (2016) Tailoring vacancies far beyond intrinsic levels changes the carrier type in monolayer MoSe2-x crystals vacancy induced anomalies in optical and electric properties of se-deficient MoSe2 monolayers beyond intrinsic levels. Nano Lett. 16: 5213.
3.Zhequan Yan, Liang Chen, Mina Yoon, Satish Kumar (2016) Phonon transport at the interfaces of vertically stacked graphene and hexagonal boron nitride heterostructures. Nanoscale 8: 4037.
4.Bing Huang, Mina Yoon, Bobby G Sumpter, Su-Huai Wei, Feng Liu (2015) Alloy engineering of defect properties in semiconductors: suppression of deep levels in 2D transition-metal dichalcogenides. Phys. Rev. Lett. 115: 126806.
5.S R Wagner, B Huang, C Park, J Feng, M Yoon, P Zhang (2015) Growth of metal phthalocyanine on deactivated semi-conducting surfaces steered by selective orbital coupling. Phys. Rev. Lett. 115: 096101.
