• Hosam, O. Elansary
• Nasrullah, Fariha
• Noor, Naveed

Abstract

<jats:title>Abstract</jats:title><jats:p>The exceptional flexibility of optoelectronic attributes exhibited by inorganic Na<jats:sub>2</jats:sub>CuSbX<jats:sub>6</jats:sub> (X = Cl, Br, I) halides has sparked significant interest in recent research. Our approach involves the utilization of Wien2k and BoltzTrap coding to scrutinize the mechanical, thermoelectric and optoelectronic attributes of studied halides. Structural stability have been investigated through Born stability criteria employing generalized gradient approximation (GGA-PBEsol). In addition, negative formation energy (−2.15 eV for Cl-halide, −1.88 eV for Br-halide and −1.68 eV for I-halide) indicate all halides are thermo-dynamical stable. For accurate calculation of optoelectronic properties, modified Becke and Johnson (mBJ) potential has been employed. Band structure indicate all halides are semiconductor with indirect bandgap nature having bandgap values 1.7 eV for Cl-halide, 1.34 eV for Br-halide and 0.85 eV for I-halide respectively. Substituting Cl-halide with Br and I-halide results in enhanced optical absorption predominantly in the visible region, causing a shift in the absorption edge from visible light to IR. Further, electronic thermoelectric properties are discussed against temperature 300 K to 800 K. The computed higher Seebeck coefficient observed in Na<jats:sub>2</jats:sub>CuSbI<jats:sub>6</jats:sub> suggests that a narrower band gap is more suitable for thermoelectric applications in comparison to Na<jats:sub>2</jats:sub>CuSbBr<jats:sub>6</jats:sub> and Na<jats:sub>2</jats:sub>CuSbCl<jats:sub>6</jats:sub>. In a broader context, the computational analysis of thermoelectric and optical properties indicates that Li<jats:sub>2</jats:sub>CuSbX<jats:sub>6</jats:sub> halides is generally well suited for use in solar cell devices and energy conversion applications.</jats:p>

Topics

• impedance spectroscopy
• simulation
• semiconductor
• band structure