Cesium-based double perovskite materials have generated significant interest because of their fascinating prospects in various optoelectronic and thermoelectric uses. In this manuscript, the physical characteristics of Cs2BB'F6 (B = Rb, In, Na and B' = Ir, As, Rh) are investigated in detail. Volume optimization curves, negative formation energies, tolerance factor and octahedral tilting are used to evaluate the structural stability. Pugh's ratio, Cauchy pressure and Poisson's ratio endorses the ductile character of all studied perovskites. Debye temperature shows that Cs2NaRhF6 is a stiffer material in comparison to Cs2InAsF6 and Cs2RbIrF6. The electronic bandgap and total density of states of Cs2InAsF6, Cs2RbIrF6, and Cs2NaRhF6 reveal a direct band gap of 2.76 eV, 3.78 eV and 3.6 eV, respectively. Furthermore, Kramer-Kronig equations are used to examine the interaction of studied double perovskites with electromagnetic radiation. The optical parameters reveal the absorption in UV region, which show their potential for laser and UV-shields applications. In Addition, thermoelectric characteristics are calculated using the semi-classical Boltzmann theory, extending the investigation up to 800 K. The large ZT value of 0.92 is achieved for Cs2RbIrF6 at 800K, while Cs2InAsF6 and Cs2NaRhF6 exhibit 0.76 and 0.82 at 800K, respectively. Their high ZT values and electrical conductivity enhance their suitability for use in renewable energy devices. 

Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B = Rb, In, Na and B'=Ir, As, Rh): A first-principles investigation

Double perovskite halide's remarkable physical qualities and ease of synthesis have drawn much interest in the past few years. To analyze the structural and thermodynamic stability, elastic traits, optical, and thermoelectric analysis of the double perovskites K2NaGaBr6 and K2RbTlBr6, FP-LAPW technique is employed in current work. Exchange correlation effects are treated with PBE-GGA and TB-mBJ approximations. Thermodynamic stability of structures is ensured with computed phonon curves and negative formation energies. Goldsmith tolerance factor and octahedral tilting justify the cubic phase of both perovskites. Mechanical attributes justify Born's stability criteria and double perovskites' anisotropic and ductile nature. The semiconducting nature is confirmed by electronic band structures with direct bandgap of 1.43 eV and 3 eV for K2NaGaBr6 and 1.48 eV and 2.51 eV for K2TlRbBr6 with PBE-GGA and TB-mBJ, respectively. Optical properties for K2NaGaBr6 and K2RbTlBr6 reveal significant absorption of electromagnetic waves in visible and UV regions. Furthermore, thermoelectric response for both double perovskites is computed using BoltzTraP code, which reveals their significant abilities for usage in thermoelectricity and renewable energy applications. 

Unveiling the mechanical, structural, thermoelectric, and optoelectronic potential of K2NaGaBr6 and K2RbTlBr6 double perovskites for sustainable technologies

Abstract The structural stability, optoelectronic and magnetic characteristics of K 2 NaMI 6 (M = Mn, Co, and Ni) halide double perovskites have been demonstrated to be explained using density functional theory computations. The prominent generalized gradient approximation and integration of the mBJ potential are implemented to estimate the exchange–correlation potential, which is the only unidentified parameter in the state-of-the-art formulism. The structural optimization, mechanical stability criteria, and tolerance factor demonstrate the reliability of the double perovskites in a cubic structure with Fm3m symmetry. The elastic constants facilitated mechanical stability and revealed the brittle nature of these double perovskites. The spin-polarized electronic band profile and the behaviour of the dielectric constant and absorption coefficient in the spin-up and down channels show the presence of half-metallic nature in these materials. Additionally, we examined magnetism and the genesis of the half-metallic gap in this article. The half-metallic and magnetic properties are attributed to the unpaired electrons in the split d-orbitals of the M-sited elements in the crystal field. The Mn-, Co-, and Ni-based double perovskites were found to possess total magnetic moments of 4 μB, 4 μB, and 1 μB, respectively, with the transition metal atoms comprising up the majority of this magnetic moment. The Fermi level’s perfect spin polarisation promotes the potential application of double perovskites in spintronic technology. 

Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K2NaMI6 (M = Mn, Co, Ni) for spintronic applications

Abstract The present work employs density functional theory to explore the structural, optoelectronic, and thermoelectric attributes of the halide-based double perovskite A 2 GeSnF 6 (A = K, Rb, and Cs) compounds. The stable phonon dispersion spectrum affirms dynamical stability, whereas the enthalpy of formation and tolerance factor evaluated collectively verify structural stability. Considering the Tran Blaha modified Becke Johnson potentials (mBJ), the predicted direct band gaps along the symmetry point are 3.19 eV for K 2 GeSnF 6 , 3.16 eV for Rb 2 GeSnF 6 and 3.12 eV Cs 2 GeSnF 6 . According to an in-depth examination of the optoelectronic features, A 2 GeSnF 6 (A = K, Rb, and Cs), double perovskites are assuring contenders for optoelectronic devices due to their suitable bandgap. The extremely high figure of merit values (0.94–0.97) obtained from the numerical calculation of power factor and thermal conductivity suggest the intriguing prospects of these compositions for thermoelectric devices. These studies offer a perceptive comprehension of the materials for their potential applications in the future. 

pdf/probing-the-opto-electronic-phonon-spectrum-and-2i1deyy273.pdf

Probing the opto-electronic, phonon spectrum, and thermoelectric properties of lead-free fluoride perovskites A2GeSnF6 (A = K, Rb, Cs) for energy harvesting devices

Halide Double perovskites are promising materials for generating green energy that could fulfill worldwide desires for addressing energy scarcity crises. The structural stabilities of the scrutinized materials have been ascertained from the simulated formation energy and Goldsmith tolerance factor. On the other hand, the demonstrated Pugh's ratio depicts the ductile nature of the studied materials. The electronic band structure and density of states are determined using Generalised gradient approximation and modified Becke-Johnson potential. The calculated magnetic moment is 5 μB, mainly due to the contribution of the d -Mn atom. Our obtained values show a significant light absorption in the visible range, which illustrates the materials' potential for use in optoelectronic devices. The thermoelectric properties have also been investigated regarding Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit zT. Graphical abstract With deeper analysis on a ground level, the electronic charge density shown in Fig.  3 offers a substantial and fascinating study of the nature of hybridization among the various atomic orbitals. Here, to visualize chemical bonding, we looked at charge density plots in the (110) plane. As a result, this study includes the covalent nature of the bond between chlorine and manganese as well as the ionic nature of the bond between rubidium and chlorine. In Rb_2MgMnBr_6 and Rb_2MgMnI_6 a similar type of bonding has also been found. Therefore, the entire study indicates that these semiconductor alloy systems have well-maintained polar covalent bonding, which is a combination of covalent and ionic bonds.

Probing the structural, opto-electronic, mechanical, and thermoelectric properties of novel lead free semiconductor double perovskites Rb2MgMnX6 (X = Cl, Br, I): First principle study

Structural, Mechanical and Dynamical Stabilities of K2NaMCl6 (M: Cr, Fe) Halide Perovskites along with Electronic and Thermal Properties

The Cubic Cs2GeSnX6(X = Cl, Br, I) double perovskite's structural, thermoelectric, electronic , and optical properties are examined within the framework of density functional theory (DFT). The outcomes of the formation energy (ΔH) and tolerance factor (τf) validate the cubic phase stability of the Cs2GeSnX6(X = Cl, Br, I) compounds. Direct bandgap (Eg) values for Cs2GeSnCl6, Cs2GeSnBr6, and Cs2GeSnI6 are 1.79 eV, 1.04 eV, and 0.47 eV, correspondingly. Simulations are also conducted for optical properties including refractive index, optical conductivity, reflection, absorption, and dielectric constants (ε1, ε2). High reflectivity and a high absorption coefficient demonstrate that these materials are perfect for optoelectronic applications, such as solar and photovoltaic cells. Additionally, the BoltzTraP2 Code is employed to evaluate the thermoelectric properties. These compounds are promising for thermoelectric applications since their calculated figures of merit (zT) for Cs2GeSnCl6, Cs2GeSnBr6, and Cs2GeSnI6 are 0.97, 0.96, and 0.89, respectively. 

Exploring the structural, Mechanical, electronic, optical, and thermoelectric properties of Cesium-based double perovskite Cs2GeSnX6 (X = Cl, Br, I) compounds: A DFT study

Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)

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Structural, Mechanical and Dynamical Stabilities of K2NaMCl6 (M: Cr, Fe) Halide Perovskites along with Electronic and Thermal Properties

Exploring the structural, Mechanical, electronic, optical, and thermoelectric properties of Cesium-based double perovskite Cs2GeSnX6 (X = Cl, Br, I) compounds: A DFT study

Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K2NaMI6 (M = Mn, Co, Ni) for spintronic applications

Probing the structural, opto-electronic, mechanical, and thermoelectric properties of novel lead free semiconductor double perovskites Rb2MgMnX6 (X = Cl, Br, I): First principle study

Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)