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Article Dans Une Revue Journal of Materials Chemistry C Année : 2022

Polymorphism of boron phosphide: theoretical investigation and experimental assessment

Résumé

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 the density functional theory (DFT), and compared with 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 depict semi-conducting behavior with band gap magnitudes close to 2 eV.
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Dates et versions

hal-03605158 , version 1 (10-03-2022)

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Vladimir Solozhenko, Samir Matar. Polymorphism of boron phosphide: theoretical investigation and experimental assessment. Journal of Materials Chemistry C, 2022, 10 (10), pp.3937-3943. ⟨10.1039/D2TC00363E⟩. ⟨hal-03605158⟩
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