BPC2: Graphene-like ternary semi-metal material

Erdem Balcı; Ünal Özden Akkuş; Savas Berber

doi:10.1016/j.physe.2018.11.001

BPC₂: Graphene-like ternary semi-metal material

Erdem Balcı, Ünal Özden Akkuş, Savas Berber^*

^*Corresponding author for this work

Gebze Technical University

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

6 Citations (Scopus)

Abstract

We predict a graphene-like BPC₂ monolayer using density functional theory (DFT) calculations. Three types of possible atom arrangements are constructed starting from BP monolayer: types I, II, and III. We find BPC₂ type I to be semi-metallic while the other atom arrangements have semiconductor character. According to our calculated phonon spectrum results, BPC₂ type I is stable while the others are dynamically not stable. Although all configurations are flat with no buckling, there is a unique stable structure for BPC₂ monolayer. We find that this stable BPC₂ monolayer is a new graphene-like Dirac semi-metal.

Original language	English
Pages (from-to)	5-10
Number of pages	6
Journal	Physica E: Low-Dimensional Systems and Nanostructures
Volume	107
DOIs	https://doi.org/10.1016/j.physe.2018.11.001
Publication status	Published - Mar 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

2D materials
Density functional theory
Dirac semi-metal
Graphene-like

Access to Document

10.1016/j.physe.2018.11.001

Cite this

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title = "BPC2: Graphene-like ternary semi-metal material",

abstract = "We predict a graphene-like BPC2 monolayer using density functional theory (DFT) calculations. Three types of possible atom arrangements are constructed starting from BP monolayer: types I, II, and III. We find BPC2 type I to be semi-metallic while the other atom arrangements have semiconductor character. According to our calculated phonon spectrum results, BPC2 type I is stable while the others are dynamically not stable. Although all configurations are flat with no buckling, there is a unique stable structure for BPC2 monolayer. We find that this stable BPC2 monolayer is a new graphene-like Dirac semi-metal.",

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author = "Erdem Balcı and Akku{\c s}, {{\"U}nal {\"O}zden} and Savas Berber",

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year = "2019",

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AU - Balcı, Erdem

AU - Akkuş, Ünal Özden

AU - Berber, Savas

PY - 2019/3

Y1 - 2019/3

N2 - We predict a graphene-like BPC2 monolayer using density functional theory (DFT) calculations. Three types of possible atom arrangements are constructed starting from BP monolayer: types I, II, and III. We find BPC2 type I to be semi-metallic while the other atom arrangements have semiconductor character. According to our calculated phonon spectrum results, BPC2 type I is stable while the others are dynamically not stable. Although all configurations are flat with no buckling, there is a unique stable structure for BPC2 monolayer. We find that this stable BPC2 monolayer is a new graphene-like Dirac semi-metal.

AB - We predict a graphene-like BPC2 monolayer using density functional theory (DFT) calculations. Three types of possible atom arrangements are constructed starting from BP monolayer: types I, II, and III. We find BPC2 type I to be semi-metallic while the other atom arrangements have semiconductor character. According to our calculated phonon spectrum results, BPC2 type I is stable while the others are dynamically not stable. Although all configurations are flat with no buckling, there is a unique stable structure for BPC2 monolayer. We find that this stable BPC2 monolayer is a new graphene-like Dirac semi-metal.

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KW - Density functional theory

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