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Thursday, March 16 • 4:00pm - 5:30pm
Poster: Computational Modeling of Electro-mechanical and Catalytic Properties of Materials

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The properties of materials can be effectively influenced by applied stress and defects. We explore the many-body effects on the electronic properties of biaxial strained monolayer MoS2 and WS2, and the effects of uniaxial stress along an arbitrary direction on mechanical and electronic properties of phosphorene. Various perturbative corrections to the density functional theory (DFT) electronic structure, e.g. GW, spin-orbit coupling, as well as many-body excitonic and trionic effects are considered, and accurate band gaps as a function of homogeneous biaxial strain in MoS2 and WS2 are calculated. All of these corrections are shown to be of comparable magnitudes and need to be included in order to obtain an accurate electronic structure. The effects of uniaxial stress on mechanical and electronic properties of phosphorene show the enhancement of inherent anisotropy. Basic physical quantities including Young’s modulus, Poisson’s ratio, band gap, and effective carrier masses under external stress are all computed from first principles using DFT, while the final results are presented in compact analytical forms. We also reveal the catalytic mechanism of the defected SnS {131} facet and defected Bi2S3 {211} facet in iodine reduction reaction (IRR). DFT results demonstrate that their catalytic activity are promoted by vacancies defects. These computational modeling can provide suggestions for experimental research.


Thursday March 16, 2017 4:00pm - 5:30pm
Exhibit Hall BRC