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Fundamental Physical Properties of LiInS2 and LiInSe2 Chalcopyrite Structured Solids
East European Journal of Physics
For the couple of chalcopyrite compounds, we have theoretically studied the various properties for example structural, electronic optical and mechanical properties. The band structure curve, the density of states as well as the total energy have been investigated with the help of ATK-DFT by using the pseudo-potential plane wave method. For the LiInS2 and LiInSe2 chalcopyrites, we have found that these compounds possess direct band gap; which is 3.85 eV and 2.61 eV for LiInS2 and LiInSe2doi:10.26565/2312-4334-2021-3-09 doaj:98880087965143b2ba9e4c153a819c7a fatcat:n2lauz2c2ngffarpimpunimsxy