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All-inorganic double perovskites as promising photovoltaic materials have received great attention in recent years. In this work, the structural, mechanical, electronic, and optical properties of mixed-halide double perovskites Cs2TiI6-xBrx(x= 0, 2, 4, and 6) were studied by using first-principles calculations. The calculated lattice parameters of Cs(2)TiI(6-x)Br(x)agree well with the reported experimental values. The calculated results have confirmed that these compounds are thermodynamically stable. Moreover, these mixed-halide double perovskites can easily be converted into thin films based on their unique mechanical properties. The obtained band gaps of the Cs(2)TiI(6-x)Br(x)systems using the PBE+Umethod have better matched with the experimental values. When the Br content increases, the band gap of Cs(2)TiI(6-x)Br(x)increases gradually, which leads to a decreased optical performance in the visible light region. Based on a suitable direct band gap and strong absorption coefficient, Cs(2)TiI(2)Br(4)is an ideal potential material for single-junction solar cells.
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NEW JOURNAL OF CHEMISTRY
ISSN: 1144-0546
Year: 2020
Issue: 32
Volume: 44
Page: 13613-13618
3 . 5 9 1
JCR@2020
2 . 7 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:160
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
WoS CC Cited Count: 0
SCOPUS Cited Count: 30
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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