Competing bonding and anharmonicity control piezoelectricity and thermal transport in janus BrSbX monolayers.

ABSTRACT: We show how competing bonding strength and lattice anharmonicity govern piezoelectricity and thermal transport in Janus 1T-BrSbX monolayers (X = S, Se, Te). Using density-functional theory and density-functional perturbation theory, combined with machine-learning-accelerated third-order force constants and Boltzmann transport calculations, we map composition property relationships within a single symmetry family. A bonding analysis (COHP) reveals a monotonic reduction in Sb-X covalency from S → Te, which tracks the piezoelectric stress response e ₁₁ and yields in-plane strain coefficients d ₁₁ = 41.0, 22.1, 6.3 pm V^-1 for BrSbS, BrSbSe, and BrSbTe, respectively. In thermal transport, longitudinal-acoustic group velocities decrease from ∼3.41 t

SUBMITTER: Chu VH 

PROVIDER: S-EPMC12857538 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature