Volume 259, Issue 1 2100248
Research Article
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Janus Monolayers of Transition Metal Dichalcogenides: A DFT Study

Miguel Ángel Hernández-Vázquez

Miguel Ángel Hernández-Vázquez

Centro de Investigación y de Estudios Avanzados del I. P. N., Unidad Querétaro, Libramiento Norponiente No. 2000, Fracc. Real de Juriquilla, Querétaro, Qro., CP 76230 México

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Andrés de Luna Bugallo

Andrés de Luna Bugallo

Centro de Física Aplicada y Tecnología Avanzada, UNAM, AP 1-1010, Querétaro, Qro., CP 76000 Mexico

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Daniel Olguín

Corresponding Author

Daniel Olguín

Departamento de Física, Centro de Investigación y de Estudios Avanzados del IPN, Av. IPN 2508, Col. San Pedro Zacatenco, Ciudad de México, CP 07200 México

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First published: 02 November 2021
Citations: 1

Abstract

A computational study is presented using a sequence of full-potential linearized augmented plane-wave method (FP-LAPW) within the generalized gradient approximation as well as the on-site hybrid functionals for the exchange–correlation energy to determine the structural and electronic properties of Janus transition metal dichalcogenide monolayers in MoXY (X, Y = S, Se, Te with X different from Y) configurations. The calculated electronic band structures of the studied Janus monolayers show a Rashba splitting around the Γ point and the Zeeman spin-splitting at the K and K+ points. The findings suggest that these materials represent interesting 2D systems to develop different applications such as orbitronics.

Conflict of Interest

The authors declare no conflict of interest.

Data Availability Statement

Research data are not shared.

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