Journal
JOURNAL OF PHYSICS D-APPLIED PHYSICS
Volume 51, Issue 47, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-6463/aae1ee
Keywords
perovskitc; solar cell; ab initio
Categories
Funding
- National Key Research and Development Program of China [2016YFB0700700]
- National Natural Science Foundation of China [11674237, 51602211]
- Natural Science Foundation of Jiangsu Province of China [BK20160299]
- Suzhou Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, China
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The success of organic-inorganic lead halide perovskites CH3NH3PbI3 in a solar cell field has stimulated wide interest in exploring additional promising perovskites for photovoltaic applications. One of the unique features for the class of perovskites is their extreme flexibility in respect to the crystal structure and composition. In this work, we used high-throughput first-principles calculations to extensively investigate 168 ABX(3) chalcogenide compounds (A = Mg, Ca, Sr, Ba, Zn, Cd, Sn, Pb; B = Ti, Zr, Hf, Si, Ge, Sn, Pb; X = 0, 5, Sc) and four different crystal structures (group symmetry Pm (3) over barm, Pnma, P63/mmc, Pnma (needle-like)), with a total of 672 systems, for potential applications as solar cell absorbers. The critical properties for solar cell absorbers such as stability (phase, thermodynamic and dynamic), band gap, carrier effective mass and optical absorption are considered as the screening criteria. Based on those criteria, five possible candidates BaZrS3, BaZrSe3, SrZrSe3, BaIIfSe(3) and SrHfSe3 show potential for application in solar cell absorbers.
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