Morbec, JM, Narkeviciute, I, Jaramillo, TF and Galli, G (2014) Optoelectronic properties ofTa3N5: A joint theoretical and experimental study. Physical Review B, 90 (15). ISSN 1098-0121

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A joint theoretical and experimental study of the optoelectronic properties of Ta3N5 was conducted by means of ab initio calculations and ellipsometry measurements. Previous experimental work on Ta3N5 has not been conclusive regarding the direct or indirect nature of light absorption. Our work found excellent agreement between the optical spectrum computed using the Bethe-Salpeter equation and the measured one, with two prominent features occurring at 2.1 and 2.5 eV assigned to direct transitions between N and Ta states. The computed optical gap, obtained from the G0W0 direct photoemission gap, including spin-orbit coupling, electron-phonon renormalization of the conduction band, and exciton binding energy, was found to be in excellent agreement with measurements. Our results also showed that Ta3N5 is a highly anisotropic material with heavy holes in several directions, suggesting low hole mobilities, consistent with low measured photocurrents in the Ta3N5 literature.

Item Type: Article
Additional Information: © American Physical Society. This is the final published version of the article (version of record). It first appeared online via American Physical Society at - please refer to any applicable terms of use of the publisher.
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Natural Sciences > School of Chemical and Physical Sciences
Depositing User: Symplectic
Date Deposited: 18 Nov 2019 12:03
Last Modified: 05 Mar 2021 16:36

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