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Optoelectronic and thermoelectric properties of orthorhombic Rb₂HgX (X = Se, Te) chalcogenides: a first-principles study

Year: 2026

Type: article

Abstract: Rare earth ternary chalcogenides Rb₂HgX (X = Se, Te) with multifunctional properties were examined by means of the first-principles density functional theory and Boltzmann transport calculations. Structural optimization has been used to confirm the thermodynamic stability in orthorhombic phase Immm . Tran–Blaha modified Becke–Johnson electronic analysis showed that the direct band gaps of Rb₂HgSe and Rb₂HgTe are 1.21 eV and 1.19 eV respectively; making them suitable for optoelectronic applications. The optical properties had excellent visible–ultraviolet absorption, high refractive indices, and pronounced transitions between the bands, which showed efficient light–matter interaction. The thermoelectric properties revealed complementary transport behavior, p-type in Rb₂HgSe and n-type in Rb₂HgTe, along with increased electrical conductivity and power factor at high temperatures. The elastic and bonding analyses showed moderate stiffness and mixed ionic-covalent nature giving structural stability. The results suggest that the compounds Rb₂HgX are promising materials for integrated optoelectronic and thermoelectric devices.

Source: Chemical Physics

DOI: 10.1016/j.chemphys.2026.113396

Authors: Faiq Umar, Sikander Azam, Ghlamallah Benabdellah, Muhammad Farooq Nasir, Waseem Khan

Institutions: Abdul Wali Khan University Mardan, Riphah International University, University of West Bohemia in Pilsen, Université IBN Khaldoun Tiaret, NED University of Engineering and Technology

Language: English

Topic: Advanced Thermoelectric Materials and Devices

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,690

OpenAlex ID: W7171806176

FWCI:

Cites: 41

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Related to: 10