Conformational Gap Control in CsTaS3.
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DOI: 10.1021/jacs.1c10947
Abstract: Simple arguments based on orbital energies and crystal symmetry suggest the band gap of CsTaS3 to be suitable for solar cell photovoltaics. Here, we combine chemical theory with sophisticated calculations to describe an intricate relationship… read more here.
Keywords: conformational gap; control cstas3; gap control; band gap ... See more keywords