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

Electronics

Agnieszka Kuc¹  Thomas Heine¹ 

[1] Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, 04103 Leipzig, Germany;

关键词: transition-metal dichalcogenide monolayers;    alloys;    electronic structure;    spin-orbit coupling;    density of states;    density-functional theory;   

DOI  :  10.3390/electronics5010001

来源: DOAJ

【 摘 要 】

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 MoS2monolayers 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 MoS2matrix 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 - xWx S2and MoS 2 - ySeyalloys 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.

【 授权许可】

Unknown