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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 36(23), p. 20553-20559, 2021
DOI: 10.1039/d1cp01246k
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Defects of monolayer PbI<sub>2</sub>: a computational study
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Abstract
We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.