Phase diagram exploration of Tc-Al-B: From bulk Tc2AlB2to two-dimensional Tc2B2

Heng Zhang, Junjie Wang, Mohammad Khazaei, Frédéric Guégan, Gilles Frapper

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

In this study, the ternary phase diagram of the Tc-Al-B system is constructed by a combination of an evolutionary algorithm and density functional theory calculations. Four novel phases are predicted, including three binary compounds (P1̄ Al7B15,CmcmTcAl2, andC2 TcAl3) and one ternary compound (CmmmTc2AlB2). All predicted structures are mechanically, dynamically, and thermodynamically stable. Among the predicted phases,P1̄ Al7B15resembles the experimental structure of Al0.93B2andCmmmTc2AlB2corresponds to the 212-type MAB phase. Due to the in- and out-of-plane anisotropic chemical bonding inCmmmTc2AlB2, a tetragonal two-dimensional (2D) Tc2B2structure could be possibly exfoliated by chemical removal of Al atoms. The electronic structure calculations indicate that the 2D Tc2B2structure and its potential layered precursors are all metallic. Furthermore, the chemical reactivity of H, F, O and, OH ligands with the 2D Tc2B2surface is studied and the associated 2D surface-functionalized Tc2B2derivatives are found to be metallic. It is revealed that the F and O functional groups strengthen the surface atomic layer of 2D Tc2B2and enhance the Young's moduli.

Original languageEnglish
Pages (from-to)22086-22095
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number38
DOIs
StatePublished - 14 Oct 2021

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