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Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: first-principles insights


Reference:

Chen, S., Gong, X. G., Walsh, A. and Wei, S.-H., 2009. Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: first-principles insights. Applied Physics Letters, 94 (4), 041903.

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http://dx.doi.org/10.1063/1.3074499

Abstract

The structural and electronic properties of Cu(2)ZnSnS(4) and Cu(2)ZnSnSe(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(2)ZnSnSe(4) should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.

Details

Item Type Articles
CreatorsChen, S., Gong, X. G., Walsh, A. and Wei, S.-H.
DOI10.1063/1.3074499
Uncontrolled Keywordsphotovoltaic, optical-properties, thin-films, wide band gap semiconductors, pulsed-laser deposition, alloys, solar-cells, effects, crystal structure, copper compounds, band structure, zinc compounds
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code24003

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