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Abstract
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| Ternary molybdates and tungstates ABO(4) (A = Ca, Pb and B = Mo, W) are a group of materials that could be used for a variety of optoelectronic applications. We present a study of the optoelectronic properties based on first-principles using several orbital-dependent one-electron potentials applied to several orbital subspaces. The optical properties are split into chemical-species contributions in order to quantify the microscopic contributions. Furthermore, the effect of using several one-electron potentials and orbital subspaces is analyzed. From the results, the larger contribution to the optical absorption comes from the B-O transitions. The possible use as multi-gap solar cell absorbents is analyzed. | |
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International
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Si |
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JCR
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Si |
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Title
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Chemical Physics Letters |
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ISBN
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0009-2614 |
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Impact factor JCR
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1,991 |
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Impact info
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Volume
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635 |
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10.1016/j.cplett.2015.06.074 |
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Journal number
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From page
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190 |
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To page
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195 |
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Month
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SIN MES |
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Ranking
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