Electronic shell structures, self-trapped excitons, and defect-bound excitons in Li2B12H12

Du, MH; Shi, HL; Zhang, SB

Du, MH (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.

JOURNAL OF MATERIALS CHEMISTRY C, 2019; 7 (45): 14342

Abstract

First-principles studies of electronic structures, excitons, and defects in Li2B12H12 reveal unique photophysical properties of Li2B12H12 and its pote......

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