Doped Sc2C(OH)2 MXene: New type s-pd band inversion topological insulator

Erdem Balci; Nal Zden Akkuş; Savas Berber

doi:10.1088/1361-648X/aab41e

Doped Sc₂C(OH)₂ MXene: New type s-pd band inversion topological insulator

Erdem Balci, Nal Zden Akkuş, Savas Berber

Gebze Technical University

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

30 Citations (Scopus)

Abstract

The electronic structures of Si and Ge substitutionally doped Sc₂C(OH)₂ MXene monolayers are investigated in density functional theory. The doped systems exhibit band inversion, and are found to be topological invariants in Z ₂ theory. The inclusion of spin orbit coupling results in band gap openings. Our results point out that the Si and Ge doped Sc₂C(OH)₂ MXene monolayers are topological insulators. The band inversion is observed to have a new mechanism that involves s and pd states.

Original language	English
Article number	155501
Journal	Journal of Physics Condensed Matter
Volume	30
Issue number	15
DOIs	https://doi.org/10.1088/1361-648X/aab41e
Publication status	Published - 21 Mar 2018
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2018 IOP Publishing Ltd.

Keywords

2D materials
DFT
MXene
topological insulators

Access to Document

10.1088/1361-648X/aab41e

Cite this

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title = "Doped Sc2C(OH)2 MXene: New type s-pd band inversion topological insulator",

abstract = "The electronic structures of Si and Ge substitutionally doped Sc2C(OH)2 MXene monolayers are investigated in density functional theory. The doped systems exhibit band inversion, and are found to be topological invariants in Z 2 theory. The inclusion of spin orbit coupling results in band gap openings. Our results point out that the Si and Ge doped Sc2C(OH)2 MXene monolayers are topological insulators. The band inversion is observed to have a new mechanism that involves s and pd states.",

keywords = "2D materials, DFT, MXene, topological insulators",

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year = "2018",

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AU - Balci, Erdem

AU - Akkuş, Nal Zden

AU - Berber, Savas

PY - 2018/3/21

Y1 - 2018/3/21

N2 - The electronic structures of Si and Ge substitutionally doped Sc2C(OH)2 MXene monolayers are investigated in density functional theory. The doped systems exhibit band inversion, and are found to be topological invariants in Z 2 theory. The inclusion of spin orbit coupling results in band gap openings. Our results point out that the Si and Ge doped Sc2C(OH)2 MXene monolayers are topological insulators. The band inversion is observed to have a new mechanism that involves s and pd states.

AB - The electronic structures of Si and Ge substitutionally doped Sc2C(OH)2 MXene monolayers are investigated in density functional theory. The doped systems exhibit band inversion, and are found to be topological invariants in Z 2 theory. The inclusion of spin orbit coupling results in band gap openings. Our results point out that the Si and Ge doped Sc2C(OH)2 MXene monolayers are topological insulators. The band inversion is observed to have a new mechanism that involves s and pd states.

KW - 2D materials

KW - DFT

KW - MXene

KW - topological insulators

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