Strain and electric field tuning of 2D hexagonal boron arsenide: Paper

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Abstract

Group theory and density functional theory (DFT) methods are combined to obtain compact and accurate k · p Hamiltonians that describe the bandstructures around the K and points for the 2D material hexagonal boron arsenide predicted to be an important low-bandgap material for electric, thermoelectric, and piezoelectric properties that supplements the well-studied 2D material hexagonal boron nitride. Hexagonal boron arsenide is a direct bandgap material with band extrema at the K point. The bandgap becomes indirect with a conduction band minimum at the point subject to a strong electric field or biaxial strain. At even higher electric field strengths (approximately 0.75 V Å−1) or a large strain (14%) 2D hexagonal boron arsenide becomes metallic. Our k · p models include to leading orders the influence of strain, electric, and magnetic fields. Excellent qualitative and quantitative agreement between DFT and k · p predictions are demonstrated for different types of strain and electric fields.
Original languageEnglish
Article number093030
JournalNew Journal of Physics
Volume21
Issue number9
Number of pages12
ISSN1367-2630
DOIs
Publication statusPublished - 2019

Keywords

  • Electronic structure
  • Density functional theory
  • Group theory
  • k · p method
  • Band structure engineering

Cite this

@article{a3164e0fdbce4e9a8af80e8f93e29040,
title = "Strain and electric field tuning of 2D hexagonal boron arsenide: Paper",
abstract = "Group theory and density functional theory (DFT) methods are combined to obtain compact and accurate k · p Hamiltonians that describe the bandstructures around the K and points for the 2D material hexagonal boron arsenide predicted to be an important low-bandgap material for electric, thermoelectric, and piezoelectric properties that supplements the well-studied 2D material hexagonal boron nitride. Hexagonal boron arsenide is a direct bandgap material with band extrema at the K point. The bandgap becomes indirect with a conduction band minimum at the point subject to a strong electric field or biaxial strain. At even higher electric field strengths (approximately 0.75 V Å−1) or a large strain (14{\%}) 2D hexagonal boron arsenide becomes metallic. Our k · p models include to leading orders the influence of strain, electric, and magnetic fields. Excellent qualitative and quantitative agreement between DFT and k · p predictions are demonstrated for different types of strain and electric fields.",
keywords = "Electronic structure, Density functional theory, Group theory, k · p method, Band structure engineering",
author = "Brems, {Mathias Rosdahl} and Morten Willatzen",
year = "2019",
doi = "10.1088/1367-2630/ab3d78",
language = "English",
volume = "21",
journal = "New Journal of Physics",
issn = "1367-2630",
publisher = "IOP Publishing",
number = "9",

}

Strain and electric field tuning of 2D hexagonal boron arsenide : Paper. / Brems, Mathias Rosdahl; Willatzen, Morten.

In: New Journal of Physics, Vol. 21, No. 9, 093030 , 2019.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Strain and electric field tuning of 2D hexagonal boron arsenide

T2 - Paper

AU - Brems, Mathias Rosdahl

AU - Willatzen, Morten

PY - 2019

Y1 - 2019

N2 - Group theory and density functional theory (DFT) methods are combined to obtain compact and accurate k · p Hamiltonians that describe the bandstructures around the K and points for the 2D material hexagonal boron arsenide predicted to be an important low-bandgap material for electric, thermoelectric, and piezoelectric properties that supplements the well-studied 2D material hexagonal boron nitride. Hexagonal boron arsenide is a direct bandgap material with band extrema at the K point. The bandgap becomes indirect with a conduction band minimum at the point subject to a strong electric field or biaxial strain. At even higher electric field strengths (approximately 0.75 V Å−1) or a large strain (14%) 2D hexagonal boron arsenide becomes metallic. Our k · p models include to leading orders the influence of strain, electric, and magnetic fields. Excellent qualitative and quantitative agreement between DFT and k · p predictions are demonstrated for different types of strain and electric fields.

AB - Group theory and density functional theory (DFT) methods are combined to obtain compact and accurate k · p Hamiltonians that describe the bandstructures around the K and points for the 2D material hexagonal boron arsenide predicted to be an important low-bandgap material for electric, thermoelectric, and piezoelectric properties that supplements the well-studied 2D material hexagonal boron nitride. Hexagonal boron arsenide is a direct bandgap material with band extrema at the K point. The bandgap becomes indirect with a conduction band minimum at the point subject to a strong electric field or biaxial strain. At even higher electric field strengths (approximately 0.75 V Å−1) or a large strain (14%) 2D hexagonal boron arsenide becomes metallic. Our k · p models include to leading orders the influence of strain, electric, and magnetic fields. Excellent qualitative and quantitative agreement between DFT and k · p predictions are demonstrated for different types of strain and electric fields.

KW - Electronic structure

KW - Density functional theory

KW - Group theory

KW - k · p method

KW - Band structure engineering

U2 - 10.1088/1367-2630/ab3d78

DO - 10.1088/1367-2630/ab3d78

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VL - 21

JO - New Journal of Physics

JF - New Journal of Physics

SN - 1367-2630

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M1 - 093030

ER -