TY - JOUR
T1 - Controlled edge dependent stacking of WS2-WS2 Homo- and WS2-WSe2 Hetero-structures
T2 - A Computational Study
AU - Ghatak, Kamalika
AU - Kang, Kyung Nam
AU - Yang, Eui Hyeok
AU - Datta, Dibakar
N1 - Publisher Copyright:
© 2020, The Author(s).
PY - 2020/12/1
Y1 - 2020/12/1
N2 - Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5–10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the complex relation between the electro-chemical and physical properties make them the subject of further research. Our main objective is to provide a better insight into the electronic structure of TMDs. This will help us better understand the stability of the bilayer post growth homo/hetero products based on the various edge-termination, and different stacking of the two layers. In this regard, two Tungsten (W) based non-periodic chalcogenide flakes (sulfides and selenides) were considered. An in-depth analysis of their different edge termination and stacking arrangement was performed via Density Functional Theory method using VASP software. Our finding indicates the preference of chalcogenide (c-) terminated structures over the metal (m-) terminated structures for both homo and heterobilayers, and thus strongly suggests the nonexistence of the m-terminated TMDs bilayer products.
AB - Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5–10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the complex relation between the electro-chemical and physical properties make them the subject of further research. Our main objective is to provide a better insight into the electronic structure of TMDs. This will help us better understand the stability of the bilayer post growth homo/hetero products based on the various edge-termination, and different stacking of the two layers. In this regard, two Tungsten (W) based non-periodic chalcogenide flakes (sulfides and selenides) were considered. An in-depth analysis of their different edge termination and stacking arrangement was performed via Density Functional Theory method using VASP software. Our finding indicates the preference of chalcogenide (c-) terminated structures over the metal (m-) terminated structures for both homo and heterobilayers, and thus strongly suggests the nonexistence of the m-terminated TMDs bilayer products.
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U2 - 10.1038/s41598-020-58149-6
DO - 10.1038/s41598-020-58149-6
M3 - Article
C2 - 32015400
AN - SCOPUS:85078955915
VL - 10
JO - Scientific Reports
JF - Scientific Reports
IS - 1
M1 - 1648
ER -