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Electronics 2016, 5(1), 1; doi:10.3390/electronics5010001

On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb

1,†,* and 1,2,†
1
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, 04103 Leipzig, Germany
2
Department of Physics and Earth Sciences, Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Academic Editor: Frank Schwierz
Received: 2 November 2015 / Revised: 30 November 2015 / Accepted: 15 December 2015 / Published: 30 December 2015
(This article belongs to the Special Issue Two-Dimensional Electronics - Prospects and Challenges)
View Full-Text   |   Download PDF [3154 KB, uploaded 30 December 2015]   |  

Abstract

Layered transition-metal dichalcogenides have extraordinary electronic properties, which can be easily modified by various means. Here, we have investigated how the stability and electronic structure of MoS 2 monolayers is influenced by alloying, i.e., by substitution of the transition metal Mo by W and Nb and of the chalcogen S by Se. While W and Se incorporate into the MoS 2 matrix homogeneously, forming solid solutions, the incorporation of Nb is energetically unstable and results in phase separation. However, all three alloying atoms change the electronic band structure significantly. For example, a very small concentration of Nb atoms introduces localized metallic states, while Mo 1 - x W x S 2 and MoS 2 - y Se y alloys exhibit spin-splitting of the valence band of strength that is in between that of the pure materials. Moreover, small, but evident spin-splitting is introduced in the conduction band due to the symmetry breaking. Therefore, transition-metal dichalcogenide alloys are interesting candidates for optoelectronic and spintronic applications. View Full-Text
Keywords: transition-metal dichalcogenide monolayers; alloys; electronic structure; spin-orbit coupling; density of states; density-functional theory transition-metal dichalcogenide monolayers; alloys; electronic structure; spin-orbit coupling; density of states; density-functional theory
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Kuc, A.; Heine, T. On the Stability and Electronic Structure of Transition-Metal Dichalcogenide Monolayer Alloys Mo1−xXxS2−ySey with X = W, Nb. Electronics 2016, 5, 1.

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