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Title: Bilayers of janus WSSe: Monitoring the stacking type: Via the vibrational spectrum
Authors: Kandemir, Ali
Şahin, Hasan
Keywords: Density Functional Theory
Transition metal dichalcogenides
Janus WSSe
Janus single layers
Vibrational analysis
Issue Date: 2018
Publisher: Royal Society of Chemistry
Source: Kandemir, A., and Şahin, H. (2018). Bilayers of Janus WSSe: Monitoring the stacking type: Via the vibrational spectrum. Physical Chemistry Chemical Physics, 20(25), 17380-17386. doi:10.1039/c8cp02802h
Abstract: Motivated by the recent successful synthesis of Janus type single layers of transition metal dichalcogenides, we investigate the stability, vibrational and electronic properties of the Janus single layer structure of WSSe and its bilayers by means of density functional theory. The structural and vibrational analysis show that the Janus single layer of WSSe forms a dynamically stable structure in the 2H phase. Owing to its non-centrosymmetric structure, the Janus WSSe single layer has two in-plane (E) and two out-of-plane (A) Raman active phonon modes. The eigen-frequencies of the prominent Raman active modes are calculated to be 277 (A) and 322 (E) cm-1. Similar to single layer WS2 and WSe2, Janus WSSe is a direct band gap semiconductor that has two electronically different faces. In addition, the possible bilayer stacking orders of the Janus WSSe single layers are investigated. It is found that there are 3 stacking types of bilayer Janus WSSe and each stacking type has distinctive Raman characteristics in its vibrational spectrum. Our results show that thanks to the vibrational characteristics, which stem from the distinctive interlayer interactions at different sides, the stability and stacking types of the bilayer of WSSe Janus structure can be monitored.
ISSN: 1463-9076
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Photonics / Fotonik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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