Crystal and Electronic Band Structure of Cu2ZnSnX4 (X = S and Se) Photovoltaic Absorbers: First-Principles Insights

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.3074499· OSTI ID:951017

Chen, S; Gong, X G; Walsh, A; Wei, S H

The structural and electronic properties of Cu{sub 2}ZnSnS{sub 4} and Cu{sub 2}ZnSnSe{sub 4} are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is the kesterite (KS) structure. However, the stannite or partially disordered KS structures can also exist in synthesized samples due to the small energy cost. We find that the dependence of the band structure on the (Cu,Zn) cation ordering is weak and predict that the band gap of Cu{sub 2}ZnSnSe{sub 4} should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

• Research Organization: National Renewable Energy Laboratory (NREL), Golden, CO.
• Sponsoring Organization: USDOE
• DOE Contract Number: AC36-99GO10337
• OSTI ID: 951017
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 4, 2009 Vol. 94; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

14 SOLAR ENERGY
36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ABSORPTION
CATIONS
CRYSTAL STRUCTURE
ENERGY ACCOUNTING
Materials Science and Semiconductors