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Crystal and electronic band structure of ( and Se) photovoltaic absorbers: First-principles insights
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10.1063/1.3074499
/content/aip/journal/apl/94/4/10.1063/1.3074499
http://aip.metastore.ingenta.com/content/aip/journal/apl/94/4/10.1063/1.3074499

Figures

Image of FIG. 1.
FIG. 1.

The crystal structure of in (a) KS, (b) ST, and (c) PMCA structures.

Image of FIG. 2.
FIG. 2.

The partial and total DOS of in KS and ST structures and the partial DOS in the KS structure.

Tables

Generic image for table
Table I.

The measured lattice constant , tetragonal distortion parameter , and band gap of samples in different structures. In the PD-KS structure, the atoms in the layer are assumed to be randomly distributed.

Generic image for table
Table II.

Calculated lattice constant, tetragonal distortion parameter, crystal field splitting, energy difference per atom relative to the lowest-energy structure, and direct band gap using GGA. The corrected band gaps according to HSE06 calculation are given in parenthesis.

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/content/aip/journal/apl/94/4/10.1063/1.3074499
2009-01-26
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
http://aip.metastore.ingenta.com/content/aip/journal/apl/94/4/10.1063/1.3074499
10.1063/1.3074499
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