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<p>Double perovskites (DPs) have gained popularity as key candidates for green energy harvesting applications due to their exceptional physical properties. In this work, density functional theory is utilized to simulate the physical properties of newly designed DPs Cs<sub>2</sub>YAlX<sub>6</sub> (X = Cl, Br, I). The formation energy (<i>E</i><sub>f</sub>) and Born stability criteria confirmed the structural and mechanical stability of the materials. Poisson’s ratio (<i>υ</i>) and Pugh’s ratio (<i>B</i>/<i>G</i>) indicated the brittle nature of these materials. Charge density calculations revealed the dominance of covalent bonding in all three compounds. The Debye temperature (θ<sub>D</sub>), average sound velocity (<i>v</i><sub>m</sub>), and phonon dispersion were also analyzed. The band structure and density of states were calculated using the Perdew–Burke–Ernzerhof functional with the generalized gradient approximation (GGA-PBE) and Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. Bandgap (<i>E</i><sub>g</sub>) values of 1.89, 1.97, and 1.72 were calculated via the GGA-PBE and 2.06, 2.16, and 1.89 eV via the TB-mBJ for Cs<sub>2</sub>YAlX<sub>6</sub> (X = Cl, Br, I), respectively. The obtained results suggest the suitability of the DPs for optoelectronic, thermoelectric, and photocatalytic applications.</p>

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Physical Properties Evaluation of Newly Designed Double Perovskites Cs2YAlX6 (X = Cl, Br, I) for Energy Harvesting and Photocatalytic Applications: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年8月29日

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  • Muhammad Bilal,
  • Muhammad Shakil,
  • Muhammad Asghar Gadhi,
  • Abdullah Khalaf Alanazi,
  • Muhammad Zafar

摘要

Double perovskites (DPs) have gained popularity as key candidates for green energy harvesting applications due to their exceptional physical properties. In this work, density functional theory is utilized to simulate the physical properties of newly designed DPs Cs2YAlX6 (X = Cl, Br, I). The formation energy (Ef) and Born stability criteria confirmed the structural and mechanical stability of the materials. Poisson’s ratio (υ) and Pugh’s ratio (B/G) indicated the brittle nature of these materials. Charge density calculations revealed the dominance of covalent bonding in all three compounds. The Debye temperature (θD), average sound velocity (vm), and phonon dispersion were also analyzed. The band structure and density of states were calculated using the Perdew–Burke–Ernzerhof functional with the generalized gradient approximation (GGA-PBE) and Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. Bandgap (Eg) values of 1.89, 1.97, and 1.72 were calculated via the GGA-PBE and 2.06, 2.16, and 1.89 eV via the TB-mBJ for Cs2YAlX6 (X = Cl, Br, I), respectively. The obtained results suggest the suitability of the DPs for optoelectronic, thermoelectric, and photocatalytic applications.