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The Effect of Point Defects on the Electronic Density of States of ScMN2-Type (M = V, Nb, Ta) Phases

1
Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping university, SE-581 83 Linköping, Sweden
2
Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping university, SE-581 83 Linköping, Sweden
*
Authors to whom correspondence should be addressed.
Condens. Matter 2019, 4(3), 70; https://doi.org/10.3390/condmat4030070
Received: 15 April 2019 / Revised: 10 July 2019 / Accepted: 11 July 2019 / Published: 15 July 2019
ScMN2-type (M = V, Nb, Ta) phases are layered materials that have been experimentally reported for M = Ta and Nb. They are narrow-bandgap semiconductors with potentially interesting thermoelectric properties. Point defects such as dopants and vacancies largely affect these properties, motivating the need to investigate these effects. In particular, asymmetric peak features in the density of states (DOS) close to the highest occupied state is expected to increase the Seebeck coefficient. Here, we used first principles calculations to study the effects of one vacancy or one C, O, or F dopant on the DOS of the ScMN2 phases. We used density functional theory to calculate formation energy and the density of states when a point defect is introduced in the structures. In the DOS, asymmetric peak features close to the highest occupied state were found as a result of having a vacancy in all three phases. Furthermore, one C dopant in ScTaN2, ScNbN2, and ScVN2 implies a shift of the highest occupied state into the valence band, while one O or F dopant causes a shift of the highest occupied state into the conduction band. View Full-Text
Keywords: ScTaN2; YNbN2; inverse MAX phase; point defect; density of states ScTaN2; YNbN2; inverse MAX phase; point defect; density of states
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Pilemalm, R.; Simak, S.; Eklund, P. The Effect of Point Defects on the Electronic Density of States of ScMN2-Type (M = V, Nb, Ta) Phases. Condens. Matter 2019, 4, 70.

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