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

• Main Authors: Agnieszka Kuc, Thomas Heine
• Format: Article
• Language: English
• Published: MDPI AG 2015-12-01
• Series: Electronics
• Subjects: transition-metal dichalcogenide monolayers; alloys; electronic structure; spin-orbit coupling; density of states; density-functional theory
• Online Access: http://www.mdpi.com/2079-9292/5/1/1
• ISSN: 2079-9292

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.