TY - JOUR
T1 - Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions
AU - Singh, Sobhit
AU - Zanolli, Zeila
AU - Amsler, Maximilian
AU - Belhadji, Brahim
AU - Sofo, Jorge O.
AU - Verstraete, Matthieu J.
AU - Romero, Aldo H.
N1 - Funding Information:
The authors are grateful to Sangeeta Sharma and Kay Dewhurst for their assistance with the ELK code. We also acknowledge the support by Pedram Tavazohi on the substrate search candidates for epitaxial growth. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant Number OCI-1053575. Additionally, the authors acknowledge support from Texas Advanced Computer Center (TACC), the Bridges supercomputer at the Pittsburgh Supercomputer Center, and Super Computing Systems (Spruce and Mountaineer) at West Virginia University (WVU). A.H.R. and S.S. acknowledge support from the National Science Foundation (NSF) DMREF-NSF 1434897, NSF OAC-1740111, and DOE DE-SC0016176 projects. S.S. acknowledges support from the Dr. Mohindar S. Seehra Research Award and the Distinguished Doctoral Scholarship at West Virginia University. Z.Z. acknowledges financial support by the Ramon y Cajal program (RYC-2016-19344), the CERCA programme of the Generalitat de Catalunya (Grant 2017SGR1506), the Severo Ochoa programme (MINECO, SEV-2017-0706), and the Deutsche Forschungsgemeinschaft (DFG) Grant No. ZA 780/3-1. M.A. acknowledges support from the Novartis Universität Basel Excellence Scholarship for Life Sciences and the Swiss National Science Foundation (Project No. P300P2-158407, P300P2-174475). M.J.V. acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15-1/7 and a sabbatical “OUT” grant at ICN2), ULiege and the Communauté Française de Belgique (ARC AIMED G.A. 15/19-09), and computational resources from the Consortium des Equipements de Calcul Intensif (FRS-FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545.
Funding Information:
The authors are grateful to Sangeeta Sharma and Kay Dewhurst for their assistance with the ELK code. We also acknowledge the support by Pedram Tavazohi on the substrate search candidates for epitaxial growth. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant Number OCI-1053575. Additionally, the authors acknowledge support from Texas Advanced Computer Center (TACC), the Bridges supercomputer at the Pittsburgh Supercomputer Center, and Super Computing Systems (Spruce and Mountaineer) at West Virginia University (WVU). A.H.R. and S.S. acknowledge support from the National Science Foundation (NSF) DMREF-NSF 1434897, NSF OAC-1740111, and DOE DE-SC0016176 projects. S.S. acknowledges support from the Dr. Mohindar S. Seehra Research Award and the Distinguished Doctoral Scholarship at West Virginia University. Z.Z. acknowledges financial support by the Ramon y Cajal program (RYC-2016-19344), the CERCA programme of the Generalitat de Catalunya (Grant 2017SGR1506), the Severo Ochoa programme (MINECO SEV-2017-0706), and the Deutsche Forschungsgemeinschaft (DFG) Grant No. ZA 780/3-1. M.A. acknowledges support from the Novartis Universita?t Basel Excellence Scholarship for Life Sciences and the Swiss National Science Foundation (Project No. P300P2-158407, P300P2-174475). M.J.V. acknowledges funding by the Belgian FNRS (PDR G.A. T.1077.15-1/7 and a sabbatical &OUT& grant at ICN2), ULiege and the Communaute? Franc?aise de Belgique (ARC AIMED G.A. 15/19-09), and computational resources from the Consortium des Equipements de Calcul Intensif (FRS-FNRS G.A. 2.5020.11) and Zenobe/CENAERO funded by the Walloon Region under G.A. 1117545.
Publisher Copyright:
Copyright © 2019 American Chemical Society.
PY - 2019/12/5
Y1 - 2019/12/5
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpclett.9b03043
DO - 10.1021/acs.jpclett.9b03043
M3 - Article
C2 - 31682118
AN - SCOPUS:85075599086
VL - 10
SP - 7324
EP - 7332
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 23
ER -