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<p>Potassium-based transition metal chalcogenides K<sub>2</sub>PdSe<sub>2</sub>, K<sub>2</sub>PdTe<sub>2</sub>, K<sub>2</sub>PtSe<sub>2</sub>, and K<sub>2</sub>PtTe<sub>2</sub> represent an emerging class of layered materials with promising multifunctional properties for advanced energy conversion and optoelectronic applications. In this comprehensive first-principles study, we systematically investigate the structural, magnetic, electronic, optical, and thermoelectric properties of these compounds using the full-potential linearized muffin-tin orbitals (FPLMTO) method within density functional theory (DFT) as implemented in the WIEN2k code. Magnetic ground state determination through total energy calculations fitted to the Birch–Murnaghan equation of state reveals that K<sub>2</sub>PdSe<sub>2</sub>, K<sub>2</sub>PdTe<sub>2</sub>, and K<sub>2</sub>PtTe<sub>2</sub> stabilize in the non-magnetic (NM) configuration, while K<sub>2</sub>PtSe<sub>2</sub> adopts an antiferromagnetic (AFM) ground state. All four compounds crystallize in the orthorhombic Immm space group (No. 71) with two formula units per unit cell, exhibiting systematic lattice expansion from selenides to tellurides. Electronic band structure calculations reveal semiconducting behavior with direct bandgaps, with the density of states analysis showing dominant contributions from transition metal d-orbitals and chalcogen p-orbitals near the Fermi level. The optical properties, computed using the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), demonstrate exceptional performance across the visible to near-infrared spectrum. Static dielectric constants ε1(0) range from 9.28 (K<sub>2</sub>PtSe<sub>2</sub>) to 12.68 (K<sub>2</sub>PdTe<sub>2</sub>), indicating strong polarizability and promising suitability for optoelectronic applications.</p>

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Investigation of structural, optoelectronic, and thermoelectric properties of K2PdSe2, K2PdTe2, K2PtSe2, and K2PtTe2 chalcogenides

  • 期刊论文

  • 发表日期：

    2026年2月27日

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  • Yousfi Aissa,
  • Boulebda Hicham,
  • Belli Ayoub,
  • Sarhani Mohammed ElSaid

摘要

Potassium-based transition metal chalcogenides K2PdSe2, K2PdTe2, K2PtSe2, and K2PtTe2 represent an emerging class of layered materials with promising multifunctional properties for advanced energy conversion and optoelectronic applications. In this comprehensive first-principles study, we systematically investigate the structural, magnetic, electronic, optical, and thermoelectric properties of these compounds using the full-potential linearized muffin-tin orbitals (FPLMTO) method within density functional theory (DFT) as implemented in the WIEN2k code. Magnetic ground state determination through total energy calculations fitted to the Birch–Murnaghan equation of state reveals that K2PdSe2, K2PdTe2, and K2PtTe2 stabilize in the non-magnetic (NM) configuration, while K2PtSe2 adopts an antiferromagnetic (AFM) ground state. All four compounds crystallize in the orthorhombic Immm space group (No. 71) with two formula units per unit cell, exhibiting systematic lattice expansion from selenides to tellurides. Electronic band structure calculations reveal semiconducting behavior with direct bandgaps, with the density of states analysis showing dominant contributions from transition metal d-orbitals and chalcogen p-orbitals near the Fermi level. The optical properties, computed using the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), demonstrate exceptional performance across the visible to near-infrared spectrum. Static dielectric constants ε1(0) range from 9.28 (K2PtSe2) to 12.68 (K2PdTe2), indicating strong polarizability and promising suitability for optoelectronic applications.