Novel tetragonal boron pnictides BX (X = N, P, As, Sb, Bi) with square B2X2 motifs from crystal chemistry and first principles - Institut Galilée Université Paris 13 Access content directly
Journal Articles Crystals Year : 2024

Novel tetragonal boron pnictides BX (X = N, P, As, Sb, Bi) with square B2X2 motifs from crystal chemistry and first principles

Abstract

Novel tetragonal (P42/mnm) boron pnictides BX (X = N, P, As, Sb, Bi) with chromium boride (crb) topology exhibiting a square B2X2 motif with resulting edge- and corner-sharing tetrahedra were predicted from crystal chemistry and extensively characterized by density functional theory (DFT) calculations. All new BX phases were found to be cohesive with decreasing cohesive energy along the series. Mechanically stable with positive sets of elastic constants, all crb phases exhibit slightly lower hardness than other BX polymorphs due to increased openness of the crystal structures. All-positive phonon frequencies characterize the crb BX family except for X = Bi, which shows a slight acoustic instability; also, the shape of the phonon spectra changes from band-like for X = N, P, As to flat bands for the heavier elements. The electronic band structures reveal insulating to semiconducting properties for crb BX, depending on the pnictogen nature along the series.
Fichier principal
Vignette du fichier
crb-BX.pdf (1.26 Mo) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

hal-04543511 , version 1 (12-04-2024)

Identifiers

Cite

Samir Matar, Vladimir Solozhenko. Novel tetragonal boron pnictides BX (X = N, P, As, Sb, Bi) with square B2X2 motifs from crystal chemistry and first principles. Crystals, 2024, 14 (4), pp.359. ⟨10.3390/cryst14040359⟩. ⟨hal-04543511⟩
6 View
2 Download

Altmetric

Share

Gmail Facebook X LinkedIn More