Abstract
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The electronic structure of modified chalcopyrite CuInS2 has been analyzed from first principles within the density functional theory. The host chalcopyrite has been modified by introducing atomic impurities M at substitutional sites in the lattice host with M = C, Si, Ge, Sn, Ti, V, Cr, Fe, Co, Ni, Rh, and Ir. Both substitutions M for In and M for Cu have been analyzed. The gap and ionization energies are obtained as a function of the M-S displacements. It is interesting for both spintronic and optoelectronic applications because it can provide significant information with respect to the pressure effect and the nonradiative recombination. | |
International
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Si |
JCR
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Si |
Title
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Journal of Physical Chemistry a |
ISBN
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1089-5639 |
Impact factor JCR
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2,946 |
Impact info
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|
Volume
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116 |
|
10.1021/jp209594u |
Journal number
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5 |
From page
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1390 |
To page
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1395 |
Month
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SIN MES |
Ranking
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