Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions
Singh, Sobhit (Rutgers University. Department of Physics and Astronomy)
Zanolli, Zeila (Institut Català de Nanociència i Nanotecnologia)
Amsler, Maximilian (Cornell University)
Belhadji, Brahim (Université de Liège)
Sofo, Jorge O. (Pennsylvania State University)
Verstraete, Matthieu J. (Institut Català de Nanociència i Nanotecnologia)
Romero, Aldo (West Virginia University. Physics and Astronomy Department)

Data:	2019
Resum:	We employ an ab-initio structure search algorithm to explore the configurational space of bismuth in quasi-two dimensions. A confinement potential is introduced to restrict the movement of atoms within a predefined thickness to find the stable and metastable forms of monolayer Bi. In addition to the two known low-energy structures (puckered monoclinic and buckled hexagonal), our calculations predict three new phases: α, β, and γ. Each phase exhibits peculiar electronic properties, ranging from metallic (α and γ) to semiconducting (puckered monoclinic, buckled hexagonal, and β) monolayers. Topologically nontrivial features are predicted for buckled hexagonal and γphases. We also remark on the role of 5d electrons on the electronic properties of Bi monolayer. We conclude that Bi provides a rich playground to study distortion-mediated metal-insulator phase transitions in quasi-2D.
Ajuts:	Ministerio de Economía y Competitividad RYC-2016-19344 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506 Ministerio de Economía y Competitividad SEV-2017-0706
Drets:	Tots els drets reservats.
Llengua:	Anglès
Document:	Article ; recerca ; Versió sotmesa a revisió
Matèria:	Ab initio structure ; Configurational spaces ; Confinement potential ; Low energy structures ; Metal-insulator phase transition ; Metastable form ; Search Algorithms ; Two-dimension
Publicat a:	Journal of physical chemistry letters, Vol. 10, Issue 23 (December 2019) , p. 7324-7332, ISSN 1948-7185

DOI: 10.1021/acs.jpclett.9b03043

Preprint 31 p, 9.5 MB

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