Defect band-edge engineering: Enhancement of carrier transport and thermoelectric performance in black arsenic by controlled defect aggregation
Phys. Rev. B 113, 075403 – Published 2 February, 2026
DOI: https://doi.org/10.1103/9rdk-m9nc
Abstract
Contrary to the conventional view that defects degrade electrical transport, we demonstrate through quantum transport calculations that engineering extended line defects in two-dimensional black arsenic (b-) can anomalously enhance electron mobility, electrical conductance, thermoelectric power factor, and figure of merit (ZT). These defects simultaneously suppress lattice thermal conductivity while preserving excellent electrical transport, leading to an over threefold increase in ZT (up to 1.52) compared to pristine b-. This enhancement originates from a resonant coupling between defect-induced bands and intrinsic valence bands—a mechanism absent in black phosphorus due to its out-of-plane orbital character. Our work establishes a general design principle for low-dimensional thermoelectrics: materials with in-plane orbital-dominated band edges are ideal platforms for line-defect engineering toward synergistic optimization of electrical and thermal transport properties.
Physics Subject Headings (PhySH)
Corrections
18 March, 2026
Correction: A grant number was missing in the Acknowledgment section and has been inserted.