Thickness dependent electronic properties of Pt dichalcogenides View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2019-12

AUTHORS

Rovi Angelo B. Villaos, Christian P. Crisostomo, Zhi-Quan Huang, Shin-Ming Huang, Allan Abraham B. Padama, Marvin A. Albao, Hsin Lin, Feng-Chuan Chuang

ABSTRACT

Layered Pt-based dichalcogenides possess thickness-dependent electronic band structures. A team led by Feng-Chuan Chuang at National Sun Yat-Sen University performed first-principles calculations to investigate the interplay between thickness and electronic properties of PtX2 dichalcogenides, where X = S, Se, and Te. In bulk PtX2, the most stable configuration was found to be 1T, although the metastable 3R structure had comparable formation energy, indicating that both 1T and 3R polytypes could be synthesized experimentally. To explore the thickness-dependent properties of PtX2, bulk lattice constants were used to construct the layered structures from monolayer up to ten layers, followed by crystal structure relaxations, and it was consistently found that the electronic band gap decreases as the number of layers increases. Furthermore, PtS2 possesses diverging density of states, indicative of possible presence of van Hove singularities. More... »

PAGES

2

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/s41699-018-0085-z

DOI

http://dx.doi.org/10.1038/s41699-018-0085-z

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1111348303


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