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/content/aip/journal/adva/6/7/10.1063/1.4955430
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/content/aip/journal/adva/6/7/10.1063/1.4955430
2016-07-01
2016-09-28

Abstract

The structural and electronic properties of hydrogenation on 1H-MoS and 1T-MoS have been systematically explored by using density functional theory (DFT) calculations. Our calculated results indicate an energetically favorable chemical interaction between H and MoS monolayer for H adsorption when increasing concentration of H atoms. For 1H-MoS, single H atom adsorption creates midgap approaching the fermi level which increases the n-type carrier concentration effectively. As a consequence, its electrical conductivity is expected to increase significantly. For 1T-MoS, H atoms adsorption can lead to the opening of a direct gap of 0.13eV compared to the metallic pristine 1T-MoS.

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