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• W2029909395 abstract "Band structures and native defects in molecular solid ammonia borane (AB) are investigated by using first-principles calculations based on the density-functional theory (DFT). The native defects include ${text{NH}}_{3}$ and ${text{BH}}_{3}$ antisites, interstitials, and vacancies in the various charge states. Despite that the AB crystal is an insulator with a DFT band gap larger than 6 eV, some of the charge-neutral native defects can be abundant, especially at the ${text{NH}}_{3}$-rich growth conditions, due to their exceptionally low formation energies. This is in sharp contrast to defects in semiconductors for which the formation energies of charge-neutral defects are usually high and correspondingly the concentrations of those defects are low." @default.
• W2029909395 created "2016-06-24" @default.
• W2029909395 creator A5002293437 @default.
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• W2029909395 date "2009-08-24" @default.
• W2029909395 modified "2023-10-18" @default.
• W2029909395 title "Band structures and native defects of ammonia borane" @default.
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• W2029909395 doi "https://doi.org/10.1103/physrevb.80.064109" @default.
• W2029909395 hasPublicationYear "2009" @default.
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