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By using first-principles calculations, the electronic properties and chemical activity of phosphorene under the strain and defect engineering are studied. Furthermore, the effects of engineering on the interactions of NO gas molecule and humidity (H2O) and air (O2) molecules with the phosphorene surface are investigated. It is found that phosphorene enables to withstand a large compressive strain,...
We investigate the hydrogen adsorption on and diffusion through the MoS 2 monolayer based on density-functional theory. We show that the hydrogen atom prefers to bond to the S atom at the monolayer, leading to enhanced conductivity. The hydrogen atom can also adsorb at the middle of the hexagon ring by overcoming an energy barrier of 0.57 eV at a strain of 8%. Also, we show that the MoS ...
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