Abstract
We study the single atom points defects in the 1T’ phase of tungsten ditelluride (WTe2) using density functional theory calculations. Various defects including vacancy, antisite, and interstitial are considered. All the considered defects are non-magnetic. Some of the generated localized defect states lie near the Fermi level, which in principle may influence the electronic transport properties of WTe2. The formation energies and the scanning tunneling microscopy (STM) images are calculated based on the obtained electronic structures. We find that, the interstitial defects have the lowest formation energy, while antisite defects have the largest. Different kinds of defects can in principle be distinguished from their corresponding STM images. These results may be helpful in the study of point defects in WTe2 using STM.
Highlights
The 1T’ phase of two dimensional layered transition metal dichalcogenides (TMDs) has attracted great attention in recent years as a new class of quantum spin Hall insulators.[1,2,3,4] Single layer of1T’-TMDs consists of three sub-layers where transition metal atoms are sandwiched between two sub-layers of chalcogenide atoms
It has been reported that VS is the dominating defect in the fabrication of monolayer MoS2 using chemical vapor deposition and mechanical exfoliation, while the antisite defects are more common in physical vapor deposition.[38,39]
We have investigated different kinds of single atom defects, including vacancy, antisite, interstitial defects, in 1T’-phase of WTe2 using density-functional theory (DFT) based on first-principles calculations
Summary
The 1T’ phase of two dimensional layered transition metal dichalcogenides (TMDs) has attracted great attention in recent years as a new class of quantum spin Hall insulators.[1,2,3,4] Single layer of1T’-TMDs consists of three sub-layers where transition metal atoms are sandwiched between two sub-layers of chalcogenide atoms. The 1T’ phase of two dimensional layered transition metal dichalcogenides (TMDs) has attracted great attention in recent years as a new class of quantum spin Hall insulators.[1,2,3,4] Single layer of. Due to this weak interaction, single- and few-layer of TMDs have been fabricated using the method of mechanical exfoliation.5 1T’ phase of monolayer MoS2 was first identified as a metastable state from first-principle calculations by Kan et al.[6] Recently, 1T’-WTe2 has received wide attention since the discovery of its large non-saturating magnetoresistance.[7] ab initio calculations predict that 1T’-WTe2 is a type-II Weyl semimetal.[8] Its experimental evidence has been reported.[9]
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