Ab-Initio Investigation of the Band Alignment Between Cu 2 ZnSnS 4 and Different Buffer Materials (Al 2 ZnO 4 , CeO 2 , ZnSnO 3 )
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/653089
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AbstractLimited efficiency of Cu2ZnSnS4 (CZTS) solar cells due to high recombination rates at the CZTS–buffer interface calls for alternative buffer materials to enhance the open circuit voltage and, therefore, the device performance. By means of ab-initio hybrid functional calculations, the authors investigate the interfaces between the p-type absorber CZTS and the n-type buffer materials Al2ZnO4, CeO2, or ZnSnO3 to evaluate the band alignment. Strong hole confinement is predicted for the CZTS/Al2ZnO4 and CZTS/ZnSnO3 interfaces. A small conduction band offset of 0.31 eV is obtained for the CZTS/ZnSnO3 interface, indicating that ZnSnO3 should be considered for improving the efficiency of CZTS solar cells.
CitationAlbar A, Schwingenschlögl U (2019) Ab-Initio Investigation of the Band Alignment Between Cu 2 ZnSnS 4 and Different Buffer Materials (Al 2 ZnO 4 , CeO 2 , ZnSnO 3 ). physica status solidi (RRL) – Rapid Research Letters: 1800649. Available: http://dx.doi.org/10.1002/pssr.201800649.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.