TY - JOUR
T1 - Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer WSe 2
AU - Das, Soumya Ranjan
AU - Wakabayashi, Katsunori
AU - Tsukagoshi, Kazuhito
AU - Dutta, Sudipta
N1 - Funding Information:
S.R.D. and S.D. thank IISER Tirupati for Intramural Funding and Science and the Engineering Research Board (SERB), Department of Science and Technology (DST), Government of India, for the Early Career Research Award grant (ECR/2016/000283). K.W. acknowledges support from JSPS KAKENHI Grants JP18H01154, JP15K21722, JP15K13507. S.D. and K.W. acknowledge the financial support from Hyogo Overseas Research Network (HORN) and Kwansei Gakuin University International Research Collaboration grant.
Publisher Copyright:
© 2020, The Author(s).
PY - 2020/12
Y1 - 2020/12
N2 - Triangular growth patterns of pristine two-dimensional (2D) transition metal dichalcogenides (TMDs) are ubiquitous in experiments. Here, we use first-principles calculations to investigate the growth of triangular shaped oxide islands upon layer-by-layer controlled oxidation in monolayer and few-layer WSe 2 systems. Pristine 2D TMDs with a trigonal prismatic geometry prefer the triangular growth morphology due to structural stability arising from the edge chalcogen atoms along its three sides. Our ab-initio energetics and thermodynamic study show that, since the Se atoms are more susceptible to oxygen replacement, the preferential oxidation happens along the Se zigzag lines, producing triangular islands of transition metal oxides. The thermodynamic stability arising from the preferential triangular self-formation of TMD based oxide heterostructures and their electronic properties opens a new avenue for their exploration in advanced electronic and optoelectronic devices.
AB - Triangular growth patterns of pristine two-dimensional (2D) transition metal dichalcogenides (TMDs) are ubiquitous in experiments. Here, we use first-principles calculations to investigate the growth of triangular shaped oxide islands upon layer-by-layer controlled oxidation in monolayer and few-layer WSe 2 systems. Pristine 2D TMDs with a trigonal prismatic geometry prefer the triangular growth morphology due to structural stability arising from the edge chalcogen atoms along its three sides. Our ab-initio energetics and thermodynamic study show that, since the Se atoms are more susceptible to oxygen replacement, the preferential oxidation happens along the Se zigzag lines, producing triangular islands of transition metal oxides. The thermodynamic stability arising from the preferential triangular self-formation of TMD based oxide heterostructures and their electronic properties opens a new avenue for their exploration in advanced electronic and optoelectronic devices.
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U2 - 10.1038/s41598-020-78812-2
DO - 10.1038/s41598-020-78812-2
M3 - Article
C2 - 33303881
AN - SCOPUS:85097501031
VL - 10
JO - Scientific Reports
JF - Scientific Reports
SN - 2045-2322
IS - 1
M1 - 21737
ER -