Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

Alejandro Lopez-Bezanilla, Peter B. Littlewood*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

An insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [B. Ram and H. Mizuseki, Carbon 137, 266 (2018)CRBNAH0008-622310.1016/j.carbon.2018.05.034] according to rational chemical rules, metallicity by trivial band inversion without a band gap opening is induced. Additional substitution of the remaining C atoms by BN dimers introduces no changes in the metallic properties. A series of isomorphous two-dimensional materials with isoelectronic structures derived by exchanging group IV elements exhibiting various band gaps is obtained. Dynamical stability is verified with a phonon analysis and beyond the harmonic approximation with molecular dynamics up to room temperature. The semimetallic compounds have well-nested pockets of carriers and are good candidates for the formation of an excitonic insulator.

Original languageEnglish
Article number014006
JournalPhysical Review Materials
Volume5
Issue number1
DOIs
Publication statusPublished - 29 Jan 2021

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