期刊
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
卷 210, 期 6, 页码 1098-1102出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssa.201228721
关键词
chalcopyrites; CuGaS2; first-principles calculations; optical absorption; photocatalysis; photovoltaic materials
资金
- National 973 Program of China [2011AA050505, 2009CB939903]
- National 863 Program of China [2011AA050505, 2009CB939903]
- NSF of China [91122034, 51125006, 51102263, 61076062, 21101164]
- Innovation Program of the CAS [KJCX2-EW-W11]
- STC of Shanghai [10JC1415800]
An intermediate-band (IB) semiconductor CuGa1-xCrxS2 was investigated by the self-consistent many-body GW approach (scGW) and further confirmed by the experimental results. The Cr dopant introduced a partially occupied IB, and the density-of-states analysis indicates the electron transfer between the impurities and host lattice would suppress the non-radiative recombination. The CuGa1-xCrxS2 was synthesized by a high-temperature solid-state reaction and the X-ray photoelectron spectroscopy (XPS) indicated the presence of Cr3+. Due to the Cr dopant, two additional absorption responses were directly observed in the UV-Vis-NIR absorption spectrum. The further photocatalytic investigations verified the IB absorptions could produce highly mobile electrons and holes to degrade dyes. This material leads to lower-energy photon absorption, which could be a promising candidate for the high-efficiency solar cells.
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