Integrated Theoretical and Experimental Study of Boron Antimonide: Structural, Optical, and Thermoelectric Properties

Abstract

Boron antimonide (BSb), a promising thermoelectric material from the binary Group III-V compounds, was synthesized using the hydrothermal method. It represents the first report on the chemical synthesis of BSb. This study combines experimental and theoretical methods, utilizing the Full Potential Linearized Augmented Plane Wave (FP-LAPW) and the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) to calculate its structural, electronic, optical, and thermoelectric properties. The investigation explores the influence of different molar ratio of elemental boron and antimonide nanoparticles on the material structure, electrical and thermal properties. X-ray diffraction (XRD) revealed the zinc blende structure of BSb. UV-visible studies were used to determine the bandgap energy with highest of 2.91 eV for 1:2 among other molar ratios. Hall measurements revealed an electrical conductivity of 6.52 × 10-3 Sm-1 for 1:2, while Seebeck measurements yielded a maximum Seebeck coefficient of -778 µV/K for 1:2, indicating n-type behavior, which was consistent in both experimental Hall and Seebeck analysis. Using BoltzTraP code, the seebeck coefficient and power factor was observed as 912 µV/K and 0.387 nW/mK3 respectively. The lowest experimental thermal conductivity of BSb was found to be 0.059 W/mK for 1:2 caused by enhanced phonon scattering at the interfaces. These findings unveil intriguing thermal and electrical behaviors in the III-V boron group, holding promise for potential thermoelectric applications.