The structural and electronic properties of and 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 should be on the order of 1.0 eV and not 1.5 eV as was reported in previous absorption measurements.
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.© 2009 American Institute of Physics.
2009
American Institute of Physics
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