Nonmonotonic band gap evolution in bent phosphorene nanosheets

Vojtěch Vlček; Eran Rabani; Roi Baer; Daniel Neuhauser

doi:10.1103/PhysRevMaterials.3.064601

Nonmonotonic band gap evolution in bent phosphorene nanosheets

Vojtěch Vlček^*, Eran Rabani, Roi Baer, Daniel Neuhauser

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory show that even slight curvature causes significant changes in the electronic properties. For small bending radii (<4 nm) the band gap changes from direct to indirect. The response of phosphorene to deformation is strongly anisotropic (different for zigzag vs armchair bending) due to an interplay of exchange and correlation effects. Overall, our results show that fundamental band gaps of phosphorene sheets can be manipulated by as much as 0.7 eV depending on the bending direction.

Original language	American English
Article number	064601
Journal	Physical Review Materials
Volume	3
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevMaterials.3.064601
State	Published - 7 Jun 2019

Bibliographical note

Funding Information:
D.N. acknowledges support from NSF, Grant No. DMR-1611382. E.R. acknowledges support from the Department of Energy, Photonics at Thermodynamic Limits Energy Frontier Research Center, under Grant No. DE-SC0019140. R.B. acknowledges support from the US-Israel Binational Science foundation under the BSF-NSF program, Grant No. 2015687. The calculations were performed as part of the XSEDE [55] computational Project No. TG-CHE180051. The work also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.

Funding Information:
D.N. acknowledges support from NSF, Grant No. DMR-1611382. E.R. acknowledges support from the Department of Energy, Photonics at Thermodynamic Limits Energy Frontier Research Center, under Grant No. DE-SC0019140. R.B. acknowledges support from the US-Israel Binational Science foundation under the BSF-NSF program, Grant No. 2015687. The work also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.

Publisher Copyright:
© 2019 American Physical Society.

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10.1103/PhysRevMaterials.3.064601

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abstract = "Nonmonotonic bending-induced changes of fundamental band gaps and quasiparticle energies are observed for realistic nanoscale phosphorene nanosheets. Calculations using stochastic many-body perturbation theory show that even slight curvature causes significant changes in the electronic properties. For small bending radii (<4 nm) the band gap changes from direct to indirect. The response of phosphorene to deformation is strongly anisotropic (different for zigzag vs armchair bending) due to an interplay of exchange and correlation effects. Overall, our results show that fundamental band gaps of phosphorene sheets can be manipulated by as much as 0.7 eV depending on the bending direction.",

author = "Vojt{\v e}ch Vl{\v c}ek and Eran Rabani and Roi Baer and Daniel Neuhauser",

note = "Funding Information: D.N. acknowledges support from NSF, Grant No. DMR-1611382. E.R. acknowledges support from the Department of Energy, Photonics at Thermodynamic Limits Energy Frontier Research Center, under Grant No. DE-SC0019140. R.B. acknowledges support from the US-Israel Binational Science foundation under the BSF-NSF program, Grant No. 2015687. The calculations were performed as part of the XSEDE [55] computational Project No. TG-CHE180051. The work also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. Funding Information: D.N. acknowledges support from NSF, Grant No. DMR-1611382. E.R. acknowledges support from the Department of Energy, Photonics at Thermodynamic Limits Energy Frontier Research Center, under Grant No. DE-SC0019140. R.B. acknowledges support from the US-Israel Binational Science foundation under the BSF-NSF program, Grant No. 2015687. The work also used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. Publisher Copyright: {\textcopyright} 2019 American Physical Society.",

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Nonmonotonic band gap evolution in bent phosphorene nanosheets

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