on the stability and electronic structure of transition-metal dichalcogenide monolayer alloys mo1−xxxs2−ysey with x = w, nb

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ID: 240107
2015
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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.
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kuc2015electronicson Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Agnieszka Kuc;Thomas Heine
Journal biology bulletin of the academy of sciences of the ussr
Year 2015
DOI
10.3390/electronics5010001
URL
http://www.mdpi.com/2079-9292/5/1/1
Keywords
electronic structure density-functional theoryelectronics

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