Using DFT, the authors report that arsenic substituting for molybdenum in monolayer MoSe2 is a favorable defect (formation energy 1.839 eV) that widens the band gap to 1.73 eV and introduces mid-gap defect levels, while interstitial arsenic has a very high formation energy of 17.422 eV.
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Effect of arsenic doping on structural and electronic properties of MoSe$_2$ monolayer: an ab initio study
Using DFT, the authors report that arsenic substituting for molybdenum in monolayer MoSe2 is a favorable defect (formation energy 1.839 eV) that widens the band gap to 1.73 eV and introduces mid-gap defect levels, while interstitial arsenic has a very high formation energy of 17.422 eV.