Issue 10, 2022

Polymorphism of boron phosphide: theoretical investigation and experimental assessment

Abstract

Stable crystal structures of wurtzite (w-BP) and recently discovered rhombohedral (rh-BP) polymorphic modifications of boron phosphide were obtained based on crystal chemistry rationale and unconstrained geometry optimization calculations within density functional theory (DFT), and compared with the known cubic polymorph (c-BP). Both w-BP and rh-BP are mechanically (elastic constants) and dynamically (phonons) stable and exhibit thermodynamic and mechanical properties very close to those of c-BP. The electronic band structures of all BP polymorphs exhibit semi-conducting behavior with band gap magnitudes close to 2 eV.

Graphical abstract: Polymorphism of boron phosphide: theoretical investigation and experimental assessment

Associated articles

Article information

Article type
Paper
Submitted
25 Jan 2022
Accepted
15 Feb 2022
First published
15 Feb 2022

J. Mater. Chem. C, 2022,10, 3937-3943

Polymorphism of boron phosphide: theoretical investigation and experimental assessment

V. L. Solozhenko and S. F. Matar, J. Mater. Chem. C, 2022, 10, 3937 DOI: 10.1039/D2TC00363E

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