Density functional theory screening of some fundamental physical properties of Cs2InSbCl6 and Cs2InBiCl6 double perovskites

“…Debye temperature 𝜃 D (K) is a fundamental quantity that is linked to many thermodynamic characteristics, such as thermal conductivity, heat capacity, and melting temperature. [51] It is de-fined as the maximum temperature for the usual mode of crystal vibration and is a fundamental property that connects a solid's elastic and thermodynamic properties and given as:…”

Section: Elastic Featuresmentioning

confidence: 99%

A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb₂TlInBr₆ for Renewable Energy Applications

Qaid,

Ain,

Akhtar

et al. 2024

Cryst. Res. Technol.

View full text Add to dashboard Cite

Metal halide perovskites have gained prominence in optoelectronics recently, thanks to their unique optical and electrical properties, along with their adaptable morphologies. The current work reports the electronic, structural, mechanical, optical, and thermoelectric traits of Rb2TlInBr6 for the very first time. The confirmation of thermodynamic stability is evidenced by the negative value of the formation energy, while structural stability is established by calculating values for the tolerance factor and octahedral tilting. Elastic constants (Cij) and mechanical attributes are evaluated to assess perovskites’ ability to resist external strains. Electronic band structures computed with GGA and mBJ potentials depict a semiconducting nature containing indirect bandgap of 1.8 and 2.42 eV, respectively. Optical characteristics of Rb2TlInBr6 ensure that it can be used effectively for optoelectronic applications. An insight into the thermoelectric characteristic is assessed through BoltzTraP code. The electrical conductivity and ZT reveal the ability of Rb2TlInBr6 to be utilized in green energy devices.

show abstract

“…The lead halide double perovskites have demonstrated potential as a material for thermal conductivity at both high and low temperatures. This is attributed to their structural, elastic, mechanical, magnetoelectronic, and thermoelectric properties, which have been evaluated using the GGA and modified Becke–Johnson (mBJ) methods. , The antifluorite structure of tellurides based on alkali metals, denoted M 2 Te, is utilized to determine the equilibrium lattice parameters that are in good agreement with the measured values. Analysis of phonon density indicates that the acoustic and optical modes are attributed to the Te and M atoms, respectively .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

Ramaraj,

SKS,

Zhang

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

We study the effects of Fe doping on the structural, electronic conductivity, elastic constants, and thermal conductivity of Sn 1−x Fe x O 2 (0 ≥ x ≤ 1) oxides by orbital hybridization as a consequence of charge remuneration of Fe 2+ /Fe 3+ and charge transfer using density functional theory calculations. We derive an effective spin-pseudospin Hamiltonian (H effective ) on the subspace of states with separately involved t 2g orbitals at each Fe site and visualize the combined atomic orbitals to form various molecular orbitals. Here, we determined that the mixed-valence electrons empowered by Fe 2+ −O 2− −Fe 3+ pairings in higher concentrations prevail through the double exchange-coupled pair. Specifically, we examined the oxygen positional parameters, average bond length, octahedral distortion, electronic structure, bulk modulus, shear modulus, Young's modulus, Poisson ratio, and thermal conductivity, which were significantly affected by the concentrations of x (0, 0.1, 0.3, 0.5, 0.7, 0.9, and 1), leading to negative shear and Young's moduli, a large Gruneisen parameter, and a lower Debye temperature. We estimate an ultralow thermal conductivity for Sn 1−x Fe x O 2 of around 0.002−1.5 W m −1 K −1 at 300 K. We also found that fixations of the 0.5 and 0.3 dopants lead to ultralow thermal conductivity. The electronic structure of SnO 2 is 3.582 eV, and the maximum valence band is composed of the O-2p and Sn-5p states, while the conduction band minimum is between the O-2p and Sn-5s states. Fe doping modulates the bond strengths in Sn 1−x Fe x O 2 by introducing intermediate energy levels and increasing the degree of hybridization of the Fe-d, Sn-p, and O-p electron states. The reduced thermal conductivity at ambient temperature makes the material an effective candidate for use in thermal management materials and optoelectronic devices.

show abstract

Density functional theory screening of some fundamental physical properties of Cs2InSbCl6 and Cs2InBiCl6 double perovskites

Cited by 62 publications

References 69 publications

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs₂AgInCl₆ and Cs₂AgSbCl₆ double perovskite semiconductors using a first-principles study

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs₂AgInCl₆ and Cs₂AgSbCl₆ double perovskite semiconductors using a first-principles study

A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb₂TlInBr₆ for Renewable Energy Applications

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

Contact Info

Product

Resources

About

Density functional theory screening of some fundamental physical properties of Cs2InSbCl6 and Cs2InBiCl6 double perovskites

Cited by 62 publications

References 69 publications

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study

A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb2TlInBr6 for Renewable Energy Applications

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

Contact Info

Product

Resources

About

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs₂AgInCl₆ and Cs₂AgSbCl₆ double perovskite semiconductors using a first-principles study

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs₂AgInCl₆ and Cs₂AgSbCl₆ double perovskite semiconductors using a first-principles study

A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb₂TlInBr₆ for Renewable Energy Applications