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N-type doping feasibility of Cu2O with In and Al for cost-effective photovoltaics: An ab initio investigation
Published in Elsevier Ltd
Volume: 26
The present work deals with the first principle calculations under the framework of density functional theory to realize n-type conductivity in Cu2O by doping it with practically feasible dopants: In and Al. From the electronic density of states and band structure calculations, it was found that both In and Al create deep level donor states at 0.84 eV and 1.32 eV respectively above the valence band maximum. The optical band gap was found to be widened from 2.04 eV for pure Cu2O to 2.66 eV and 3.05 eV for In and Al doping respectively. The optical absorption coefficient was found to be ∼106 m−1 for pure Cu2O and ∼107 m−1 for the doped systems. The charged defect formation energy calculation shows that both these cationic substitutional defects are thermodynamically more favourable under Cu rich conditions. © 2021 Elsevier Ltd
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PublisherData powered by TypesetElsevier Ltd