N-type doping feasibility of Cu2O with In and Al for cost-effective photovoltaics: An ab initio investigation. (March 2021)

• Record Type: Journal Article
• Authors: Meher, S.R.; Lakshmanan, A.; Gupta, Dhritiman; Alex, Z.C.
• Is Part Of: Materials today communications. Volume 26(2021)
• Publication Date: 2021-03
• Subjects: Cuprous oxide -- Semiconductors -- Ab initio -- Photovoltaics -- Doping -- n-type conductivity -- Band structure; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2021.102015
• Languages: English
• ISSNs: 2352-4928

Abstract

Graphical abstract: Highlights: Ab initio investigation of In and Al doped Cu2 O system through DFT. Donor levels in the forbidden region due to cationic doping of In and Al in Cu2 O. Formation energy of AlCu is more than that of InCu . Donor level corresponding to AlCu is shallower than that of InCu . Realization of n -type conductivity in Cu2 O for cost-effective photovoltaics. Abstract: The present work deals with the first principle calculations under the framework of density functional theory to realize n -type conductivity in Cu2 O 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 Cu2 O to 2.66 eV and 3.05 eV for In and Al doping respectively. The optical absorption coefficient was found to be ∼10 6 m −1 for pure Cu2 O and ∼10 7 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.