Insights into the Impact of Native Defects on the Conductivity of CuVO3 Material for Photovoltaic Application: A First-Principles Computational Study
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2018-06-20
Print Publication Date2018-06-30
Permanent link to this recordhttp://hdl.handle.net/10754/628422
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AbstractWe report a theoretical study on the impact of native defects present in CuVO material on its conductivity using first-principles calculations based on density functional theory. We find a low and direct band gap of 1.4 eV for the pristine cell together with relatively high solar absorption efficiency, high macroscopic dielectric constant, and delocalized orbital characters of photogenerated charge carriers. This result highlights CuVO as a good candidate for photovoltaic application. Among the various explored native defects (including vacancies, interstitials, and antisites), we demonstrate that only those associated with O vacancies are shallow donors and with Cu vacancies are shallow acceptors, leading respectively to n-type and p-type conductivities under O-poor and O-rich growing conditions.
CitationHarb M, Cavallo L (2018) Insights into the Impact of Native Defects on the Conductivity of CuVO3 Material for Photovoltaic Application: A First-Principles Computational Study. ACS Omega 3: 6605–6610. Available: http://dx.doi.org/10.1021/acsomega.8b00532.
SponsorsThis research was supported by the King Abdullah University of Science and Technology (KAUST). The authors warmly acknowledge the Supercomputing Laboratory at KAUST for providing computational resources.
PublisherAmerican Chemical Society (ACS)