Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis

• Published in: International journal of quantum chemistry 2024-10, Vol.124 (19), p.n/a
• Main Authors: Dixit, Aparna, Saxena, Arti, Abraham, Jisha Annie, Dubey, Shubha, Sharma, Ramesh, Qaid, Saif M. H., Štich, Ivan, Aslam, Muhammad, Zetsepin, Anatoly
• Format: Article
• Language: English
• Subjects: band gap engineering; density functional theory; mechanical properties; optoelectronic properties; Seebeck coefficient
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27482

ABSTRACT Utilizing DFT along with Boltzmann transport theory, the structural, elastic, electrical, optical, and thermoelectric properties of half‐Heusler compound RhTiP have been calculated in principle to examine the pressure effect in the range of 0–40 GPa. As pressure increases, the volume and normalized lattice parameter decreased. In addition to satisfying the Born stability criterion, which ensured the compound RhTiP “natural stability,” the zero pressure elastic constants and the pressure‐dependent elastic constants are positive up to 40 GPa. The band structure computations guarantee the semiconductor nature of RhTiP, as demonstrated by the presence of electronic band gap of 1.035 eV at zero pressure. Using the Voigt‐Reuss‐Hill (VRH) averaging scheme under pressure, we have determined the values of this compound's bulk modulus B$$ B $$, shear modulus G$$ G $$, Young's modulus E$$ E $$, Pugh ratio B/G$$ B/G $$, Poisson's ratio v$$ v $$, and anisotropy factor A$$ A $$. Because the bulk modulus responds linearly to pressure, the material's hardness increases as pressure rises. Additionally, under pressures up to 40 GPa, the optical characteristics of RhTiP, including their reflectivity, absorptivity, conductivity, dielectric constant, refractive index, and loss function, were assessed and discussed. Furthermore, the thermoelectric properties are also studied for the materials and supports the tunning of pressure. This study provides a gateway to how the optoelectronic and transport properties of cubic RhTiP could be tuned by employing external pressure. We have predicted the structural, elastic, electrical, optical, and thermoelectric properties of half‐Heusler compound RhTiP using FP‐LAPW and Boltzmann transport theory. As pressure increases, the volume and normalized lattice parameter decreased. In addition to satisfying the Born stability criterion, which ensured the compound RhTiP “natural stability,” the zero pressure elastic constants and the pressure‐dependent elastic constants are positive up to 40 GPa.