Total Density Of States Research Articles

Exploring curcumin interaction with PLGA nanoparticles via various functional groups: A dispersion-corrected density functional theory and molecular dynamics simulation approach

Density functional theory (DFT)-D3 dispersion corrections and molecular dynamic (MD) techniques were used to research how curcumin (CUR) and poly (lactic-co-glycolic acid) (PLGA) interact in the water phase. Relaxation based on machine learning (ML) algorithms was used to identify the state configuration that was the most stable. The electronic, optical, and infrared (IR) vibrational properties of the studied configurations were then computed. The findings show that since PLGA nanoparticle can transport CUR via chemical interactions, the binding energy of CUR through carbonyl group to PLGA is about −1.092 eV (complex A). The theoretical IR spectrum supports the observation that the functional groups of CUR interacting with PLGA undergo changes, which is consistent with the experimental data. Hence, the Bader charge analysis indicates a charge of about 0.14 (complex A) and 0.17 (complex B) |e| transferred from the PLGA to CUR. The charges in CUR exhibit strong charge transfer to the PLGA structure. The calculated results of the CUR-PLGA complex match the main peak in the 500–580 nm range observed in experiments, and the stable optimal optical absorption diagram aligns with the reported spectra. The total density of states (TDOS) of the studied configurations shows that CUR is having an impact on the HOMO and LUMO levels. The PLGA nanoparticle demonstrates a higher sensitivity (86%) towards the presence of CUR in complex D compared to complex B (67%), which can be attributed to the change in the energy gap. This low adsorption energy and high sensitivity suggest that the PLGA nanoparticle indicates its potential to serve as both a carrier and a sensor for detecting CUR in the water phase.

Understanding the origin of the high thermoelectric figure of merit of Zintl-phase KCaBi.

Herein, we have investigated the unexplored thermoelectric properties of Zintl-phase KCaBi using first-principles calculation and the solution of the Boltzmann transport equation. KCaBi shows intrinsically very low lattice thermal conductivities (κl) along the (x(y), and z)-directions of (1.78, 0.68) and (1.15, 0.43) W m-1 K-1 at 300 and 800 K, respectively. Along with the effect of very low κl, the high figure of merit (ZT) for p-type KCaBi results from the high Seebeck coefficients (S) and optimal electrical conductivities (σ), which originate from the high and steep total density of state (TDOS) at the valence band edge and the less dispersed multi-valley nature of the valence band edge in the band structure. On the other hand, large ZT for n-type KCaBi results from moderate S and high σ caused by the sloped TDOS at the conduction band edge and the highly dispersed nature of the conduction band edge in the band structure, and very low values of κl. The highest ZT of KCaBi that we obtained at 800 K along the (x(y), and z)-directions was (1.83, 0.80) for the p-type case at a hole concentration of 1021 cm-3 and (1.36, 1.22) for the n-type case at electron concentration 7 × 1018 cm-3. Our study demonstrates that both p-type and n-type KCaBi have the potential to be promising thermoelectric materials.

First-principles calculations of electronic properties under different magnetic order and optical properties of 2D AlOF monolayer

Two-dimensional materials have emerged as promising candidates for service in miniaturized electronic and optoelectronic devices due to their exceptional properties and atomically thin dimensions. Here we study the structural, electronic, and optical properties (e.g., the absorption coefficient and optical conductivity) of 2D AlOF using density functional theory. Our 2D AlOF monolayer is dynamically stable. The TDOSs and BS calculations show that this monolayer would be an insulator. The total density of states and electronic band structures of AlOF are accomplished under different magnetic orders employing the DFT+U (U=1 and 7 eV) Hubbard approach. We demonstrate that the band gap energy Eg of the AlOF layer can be controlled by applying different magnetic orders, e.g., non-magnetic (NM), Ferromagnetic (FM), and Antiferromagnetic (AFM). The spin-up and spin-down band structures show that the band gap nature can be modified by changing U from 1 eV to 7 eV. The effect of FM and AFM on the nature of the band gap energy is the same. Besides, the AlOF compound has a high absorption coefficient in the 5.23-30 eV region. This AlOF compound appears transparent once the incident light’s frequency surpasses the plasma frequency (30.00 eV). The significance of the absorption coefficient and gap energy indicate that this substance will perform well in optoelectronic devices.

Gas-Sensitive Performance Study of Metal (Au, Pd, Pt)/ZnO Heterojunction Gas Sensors for Dissolved Gases in Transformer Oil.

An oil-immersed transformer is a critical electrical device for power delivery. Online monitoring of transformer operation is the key to ensuring the regular operation of power systems. This paper proposes Au/ZnO, Pd/ZnO, and Pt/ZnO heterojunctions as new gas-sensitive materials and investigates their gas-sensitive performance to dissolved gases (C2H4, CO, and H2) in transformer oil. Upon theoretical density functional theory (DFT) calculations, the analysis of the total density of states (TDOS), partial density of states (PDOS), molecular orbital theory, and charge deformation density reveals that Au, Pd, and Pt form heterojunctions with ZnO, which enhance the electrical conductivity of the system. Meanwhile, intrinsic ZnO is unsuitable for gas detection and adsorption, while the Au/ZnO heterojunction suits C2H4 detection. In contrast, the Pd/ZnO heterojunction is suitable for H2 detection, and the Pt/ZnO heterojunction is suitable for C2H4 and CO detection. The electrical conductivity of the adsorption models is changed to varying degrees after gas adsorption. The different change rate electrical conductivity just serves as a theoretical foundation for determining the type and concentration of dissolved gases in transformer oil. The research results act as a theoretical foundation for constructing gas sensors with a ZnO-based material.

Synergistic manipulation of physical properties of Ni-Mn-In-B alloys by atomic occupancy and magnetic states

The physical properties of the Ni-Mn-In-B alloys synergistically modulated by atomic occupancy and magnetic states are systematically investigated. The results indicate that B atoms are indirectly substituted at the Mn2 position in the Ni2Mn1.5In0.5 alloy (i.e., B→In→Mn2). When B is doped in interstitial positions, the B atoms tend to be closer to Mn atoms rather than In atoms. Additionally, the higher the concentration of Mn around the B atom, the lower the formation energy of the austenite (A) phase. The lattice parameters of the A phase decreases with increasing x content, while c/a and phase stability gradually decrease for the 4 O, 6 M, and NM martensites in the ferrimagnetic (FIM) state. The magnetostrain of the alloy shows an increasing trend with increasing B content due to the decrease in c/a resulting in a decrease in the tangent variable S= |c/a-a/c|; however, the elastocaloric properties decrease due to the decrease in the volume change ΔV/VA after the transformation. The Ni2Mn1.5-xIn0.5Bx (0≤x≤0.042) alloys undergo an AFM→6 MFIM→NMFIM transformation. The total magnetic moment of the A phase decreases, whereas those of the 4O, 6M, and NM phases increase with increasing x content. The phase stability is explained by analyzing the total densities of states (TDOS) from an electronic structure perspective.

Strain-induced changes in the electronic, optical and mechanical properties of the inorganic cubic halide perovskite Sr3PBr3 with FP-DFT

In recent years, inorganic perovskite materials have garnered significant attention in solar technology due to their outstanding structural, optical, mechanical, and electronic properties. A comprehensive investigation, employing first-principles density-functional theory, was conducted to assess the impact of compressive and tensile strain on the optical and electrical properties of cubic perovskite Sr3PBr3. The unstrained Sr3PBr3 exhibits a direct bandgap of 1.528 eV/2.32 eV with PBE/HSE functions at the Γ point. Under compressive strain, the bandgap decreases (1.23 eV at −4% strain), leading to a redshift in the absorption coefficient spikes, while tensile strain results in a slight bandgap increase (1.723 eV at +4 % strain) and a blueshift in absorption coefficient spikes. Total density of states was computed as 18.75 and 1.60 electrons/eV at VB and CB without strain. The value of static dielectric constant was measured as 5.24. The initial critical point of dielectric constant, large absorption peak, and maximum loss function were calculated at 1.47, 7.28, and 9.15 eV without strain. The material demonstrates excellent light absorption in the range of visible light, aligning with its electronic properties. The Sr3PBr3 perovskite is therefore thought to be perfect for usage in solar cells for the generation of power and light control.

Adsorption and Sensing Mechanism of a nTiO2 Particle (n = 1-3)-Doped MoTe2 Monolayer to Faulty and Hazardous Gases in the Underground Cableway.

With the rapid growth of the economy and industrial technology, vigoroso and stable power distribution networks have gradually been established worldwide. Among these networks, underground cables play a crucial role in the distribution process, determining the overall electrical stability of entire cities. Based on density functional theory, this paper first proposes a TiO2 particle-doped MoTe2 monolayer to detect and eliminate these faults and hazardous gases within the underground cableway. The band structure, total density of states, projected density of states, and differential charge density are analyzed. The results demonstrate that the presence of TiO2 particles significantly enhances the adsorption capacity of MoTe2, diminishes the electrical conductivity of the doping system, and heightens electron activity in the doping reaction zone. The best adsorption performance is achieved in the case of two-particle doping. Furthermore, the modified MoTe2 exhibits an enhanced capability for capturing SO2 and SOF2, with the adsorption mechanism classified as physical-chemical adsorption. This work not only introduces a novel surface modification method for a MoTe2 monolayer but also provides a substantial data set to support the design and production of efficient sensors used in the underground cableway. These contributions further enhance the safety and stability of power systems and ensure human health.

New Theobromine Apoptotic Analogue with Anticancer Potential Targeting the EGFR Protein: Computational and In Vitro Studies.

The aim of this study was to design and examine a novel epidermal growth factor receptor (EGFR) inhibitor with apoptotic properties by utilizing the essential structural characteristics of existing EGFR inhibitors as a foundation. The study began with the natural alkaloid theobromine and developed a new semisynthetic derivative (T-1-PMPA). Computational ADMET assessments were conducted first to evaluate its anticipated safety and general drug-likeness. Deep density functional theory (DFT) computations were initially performed to validate the three-dimensional (3D) structure and reactivity of T-1-PMPA. Molecular docking against the EGFR proteins was conducted to investigate T-1-PMPA's binding affinity and inhibitory potential. Additional molecular dynamics (MD) simulations over 200 ns along with MM-GPSA, PLIP, and principal component analysis of trajectories (PCAT) experiments were employed to verify the binding and inhibitory properties of T-1-PMPA. Afterward, T-1-PMPA was semisynthesized to validate the proposed design and in silico findings through several in vitro examinations. DFT studies indicated T-1-PMPA's reactivity using electrostatic potential, global reactive indices, and total density of states. Molecular docking, MD simulations, MM-GPSA, PLIP, and ED suggested the binding and inhibitory properties of T-1-PMPA against the EGFR protein. The in silico ADMET predicted T-1-PMPA's safety and general drug-likeness. In vitro experiments demonstrated that T-1-PMPA effectively inhibited EGFRWT and EGFR790m, with IC50 values of 86 and 561 nM, respectively, compared to Erlotinib (31 and 456 nM). T-1-PMPA also showed significant suppression of the proliferation of HepG2 and MCF7 malignant cell lines, with IC50 values of 3.51 and 4.13 μM, respectively. The selectivity indices against the two cancer cell lines indicated the overall safety of T-1-PMPA. Flow cytometry confirmed the apoptotic effects of T-1-PMPA by increasing the total percentage of apoptosis to 42% compared to 31, and 3% in Erlotinib-treated and control cells, respectively. The qRT-PCR analysis further supported the apoptotic effects by revealing significant increases in the levels of Casp3 and Casp9. Additionally, T-1-PMPA controlled the levels of TNFα and IL2 by 74 and 50%, comparing Erlotinib's values (84 and 74%), respectively. In conclusion, our study's findings suggest the potential of T-1-PMPA as a promising apoptotic anticancer lead compound targeting the EGFR.

Mastering the Lattice Strain in Bismuth‐Based Electrocatalysts for Efficient CO2‐to‐Formate Conversion

AbstractTuning the lattice strain of catalysts represents a powerful strategy to alter their electronic structures and ultimately regulate catalytic performance. Electrocatalytic CO2 reduction is a promising avenue to accomplish the carbon‐neutral cycle, however, there still lacks a distinct and systematic understanding of the lattice strain effect in CO2 electrochemical conversion. In this work, the influence of lattice strain on Bi (012) facets to formate production is studied. The pre‐executed density functional theory (DFT) calculations reveal that lattice compression promotes the wrinkling of exposed Bi surface and increases the total density of state (DOS) of active sites at the Fermi level. As the gradual intensification of lattice contraction, the selectivity of CO2 reduction exhibits a volcanic alteration, with an optimal lattice contraction of 3%. Experimentally synthesized Bi2O2CO3/Bi heterogeneous catalyst confirms the effect of lattice compression. When compression reaches −3.04% on Bi (012) facets, the catalyst possesses the highest Faraday efficiency (FE) of 96.17% at −1.2 VRHE and an industrially scalable current density of −600 mA cm−2. Additionally, in seawater‐based electrolysis, the catalyst also exhibits excellent remarkable FE of 95.43% of formate production.

Theoretical study of a Ti4 cluster interacting with B-doped and non-doped multivacancy graphene

A density functional theory study was performed to understand the interactions of a small Ti4 cluster with multi-vacancy graphene. We also consider the effect produced by the B-doping of the vacancy defect. In this sense, we analyze the binding mechanisms of the metal cluster. The focus is set on its stability on the substrate, geometrical structure and the interactions participating between the cluster and graphene substrate. A qualitative study of the principal bonds was carried out employing overlap population and bond order chemical descriptors. Additionally, as an attempt to comprehend better the electronic structure and related properties, we performed total density of states, band structure and magnetic moment calculations to characterize the electrical and magnetic properties of the B-doped and non-doped systems.

The impact of molybdenum and tungsten co-doping on the physical properties of CeO2: First-principles calculations

In this study, the WIEN2k code, utilizing the full potential linearized augmented plane wave (FPLAPW) approach within the framework of density functional theory (DFT), explicitly employing the PBEsol approximation, is employed to investigate the fundamental properties of W-doped and (Mo, W) co-doped cubic CeO2. Herein, lattice constants, bulk modulus and cell volumes were evaluated for structural properties. The total density of states (TDOS) for various doped and co-doped CeO2 systems was used to explain the origin of magnetic behavior. The band structure (BS) calculations show that the doped and co-doped materials exhibit semiconductor behavior with a direct bandgap in both spin channels. The calculated total spin magnetic moments of W/CeO2 and (Mo, W)/CeO2 alloys are 2.002[Formula: see text][Formula: see text] and 4.007[Formula: see text][Formula: see text] respectively. Furthermore, the optical absorption shows absorption peaks in the visible range and a redshift. As a result, adding molybdenum and tungsten additives improves the electro-optical properties of previous materials.

Electronic structure of CeCu4In from band structure calculations and X-ray photoelectron spectroscopy

We present a combined new experimental and theoretical study of the electronic structure for the heavy fermion CeCu4In based on X-ray photoelectron spectroscopy (XPS) data and ab-initio band structure calculations. The compound crystallizes in the orthorhombic CeCu4.38In1.62 type of structure (space group Pnnm). Below the Fermi energy the total density of states contains mainly 3d–states of Cu atoms that hybridized with the Ce 4f electronic states. The Ce core-level XPS spectra point to a stable trivalent configuration of Ce atoms in CeCu4In, consistently with the magnetic susceptibility data. For more detailed information about electronic states the fully relativistic band structure was calculated within the density functional theory (DFT) for the first time. Based on these calculations we present calculated photoemission spectra, which very well reproduce the experimental ones. The Fermi level is located at a deep decrease in the density of electronic states and reaches a value of 3.69 states/(eV f.u.). This value is much smaller than the one obtained experimentally, which indicates the importance of many-body effects, which are not properly taken into account in ab-initio calculations. The valence band is formed mainly by Cu(3d) electrons with a small contribution of Ce(4f) electrons in the immediate vicinity of the Fermi level.

Electronic energy structure of the (100) In4Se3 surfaces at different preparation and treatment in ultraviolet photoelectron spectroscopy study

The (100) surface of In4Se3 layered crystal was obtained in situ, ions sputtered and exposed to UHV for hours. The UPS spectra for these surfaces, atomically clean, and after the mentioned treatments, were recorded and analyzed to obtain electronic spectra of In4Se3 (100) surface. The first-principles calculations were performed by DFT-GGA method, and for the In4Se3 underestimated (0.21 eV) band gap was attained. The calculated total density of states of In4Se3 in general coincides with a UPS spectrum for an atomically clean cleaved surface. Thus the study of the band structure of (100) In4Se3 cleavage surfaces after the ion sputtering or exposure to UHV for more than several hours is uninformative, and such effects on the sample should be avoided.

Study of Interactions of Nucleoside Anticancer Drugs, Capecitabine and Gemcitabine, with SWNT and BNNT using Molecular and Quantum Mechanical Calculations

Abstract: Using single-wall carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs), this study evaluated the interactions between Capecitabine (CAP) and Gemcitabine (GEM). Molecular mechanics and quantum mechanics were used in the analysis. : The interaction between CP and GM with SWCNTs and BNNTs under various solvents was analyzed using the self-consistent reaction field (SCRF) as a model and DFT as the analytical method. Additionally, the effect of temperature on the stability of the molecule interactions during the experiment was examined. The thermodynamic properties of the title compounds were analyzed based on theoretical calculations. It included the calculation of Frontier Molecular Orbitals (FMOs) and Total Density of States (DOS). In addition to studying the ionization potential (I), we also examined the other molecular properties of the structures, such as electrophilicity (ω), electron affinity (A), chemical hardness (η), and electronic chemical potential (μ). To investigate the interaction between CAP and GEM with SWCNTs and BNNTs, molecular mechanics methods (MM) including AMBER, OPLS, CHARMM, and MM+ force fields, were employed. Monte Carlo simulation techniques were used to calculate the results at different temperatures. : The effects of the liquid phase and mixed solvent media with varying dielectric constants (Water, DMSO, Methanol, and Ethanol) on the interaction between CAP and GEM using the force fields described above were examined in this study. The correlation between data generated by Monte Carlo, Quantum Mechanics, and Molecular Mechanics was demonstrated. There was a striking similarity in the thermodynamic properties and conformer populations of all three materials.

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

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.

Structural, electronic, and optical properties of Cd‐halide‐based inorganic LiCdX3 (X = F, Cl) perovskites for photovoltaic applications: A density functional theory study

AbstractHalide base perovskite LiCdX3 (X = F, Cl) is tested by CASTEP (Cambridge Serial Total Energy Package) based on density function theory (DFT). The presented discussion is to explore the structural, electronic, and optical properties of LiCdX3 (X = F, Cl). The calculated values of the lattice parameter are found to be 3.8 Å and 5.27 Å of LiCdF3 and LiCdCl3 respectively. The ideal structure of LiCdX3 (X = F, Cl) is cubic and dynamically stable. Electronic properties show that materials are semiconductors. The results from band structure are further evaluated by the total and partial density of states. The partial and total density of states confirms the degree of localization of electrons. In optical properties, the highest absorption coefficient is observed in LiCdCl3. The material is half metallic and has a narrow indirect band gap which may be used in photovoltaic applications.

Precisely controlled electronic state of Fe-Ni3P electrocatalyst via moderate phosphorization for urea-assisted overall water splitting

Phosphorization process is one of the most practical and efficient way for electronic modification of transition metals. However, achieving precise control on the electronic states of transition metal catalysts is difficult during phosphorization process for remarkable catalytic capacities in hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Herein, we provided a novel method of precisely adjusting the electronic states of Ni and Fe via moderate phosphorization process, which exerts the synergistic effect between the electroactive elemental Fe and Ni3P species. The transformation of Ni to Ni3P and preservation of elemental Fe via moderate phosphorization were of significant essence for the electrocatalytic advances towards HER and OER processes. The density of theory (DFT) calculations showed that the total density of states (TDOS) of Fe/Ni3P (moderate phosphorization) is more than 2.5 times higher than that of FeP/Ni2P (complete phosphorization). Simultaneously, the Fe contribution to the TDOS in the form of FeP is 6 times less than that in the form of Fe element and the Ni contribution in the form of Ni2P is also not competitive with that in the form of Ni3P. The resulting Fe-Ni3P@NF-2P electrocatalyst exhibits 208 and 239 mV OER overpotentials at 10 and 100 mA cm-², as well as 137 mV for HER at 10 mA cm-². A 1.567 V cell voltage was required to electrochemically decompose water at 10 mA cm-². Surprisingly, by adding 0.33 M urea in the electrolyte, the cell voltage was reduced as low as 1.499 V. We demonstrate a novel approach of preparing electrocatalysts by precisely tuning the electronic properties of metals via moderate phosphorization.

Electronic properties of Penta-P2X (X= C and Si) nanoribbons: Density functional theory

In this work, using the density functional theory, the electronic properties of pentagonal P2C and P2Si nanoribbons have been investigated. These properties include the optimal structural parameters, cohesive energy, electronic band structures, total density of states, and the partial density of states. The results indicated that pentagonal nanoribbons have diverse electronic and magnetic properties depending on their width and edge configuration. The calculations showed that the electronic properties of these pentagonal nanoribbons vary from semiconducting to half-metallic concerning edge structure, suggesting their potential for application in spintronic. Following the hydrogenation of the nanoribbons' edges, a metallic-to-semiconducting transition was observed. These findings provide the potential of Penta-P2C and Penta-P2Si nanoribbons in fabricating next-generation electronic and magnetic devices.

Comparative analysis of polyol-synthesized ZnO nanoparticles through first−principles calculations and experimental characterization

An extensive investigation was undertaken to examine the crucial properties of zinc oxide (ZnO) in its hexagonal wurtzite crystal structure, with a focus on its structural, electronic, and optical features. The aim of this study is to examine the correlation between the theoretical and experimental properties of ZnO nanoparticles (NPs). The experimental part involved the fabrication of ZnO NPs through the polyol method, followed by their characterization using X-ray crystallography and UV-Vis absorption spectrophotometry. Computational calculations were conducted using density functional theory (DFT), incorporating the local density approximation (LDA) and the Hubbard-U exchange-correlation (XC) function to enhance the structure of ZnO. The DFT calculations thoroughly matched the experimental observations, including lattice constants and Zn−O bond length. Electronic properties, particularly the band structure, and DOS calculations, further confirmed the experimental findings, especially regarding the band gap energy. Partial density of states (PDOS) analysis provided insights into the role of each atom in the chemical bonding of ZnO, while total density of states (TDOS) analysis evaluated the overall contribution of all atoms. This comprehensive study of the polyol synthesis method for ZnO NPs and the properties derived from the first principles of DFT calculations offers valuable insights for researchers and highlights the potential applications of ZnO in future studies, mainly for optoelectronic applications.

Exploring the optoelectronic attributes, thermoelectric and photocatalytic potential of double perovskites Cs2BB'H6 (B = Al, Na and B'=Tl, In): A DFT study

Double perovskites Cs2BB'H6 (B = Al, Na and B'=Tl, In) have been scrutinized by employing density functional theory to calculate their electronic structures, thermodynamic stability, elastic, optical, thermoelectric and photocatalytic properties. The FP-LAPW is utilized in the WIEN2k code for the calculations. Exchange correlation potentials such as modified Becke-Johnson with the addition of spin-orbital coupling are employed. The positive phonon frequencies, negative formation energies and optimization curves of the structures endorse the complete stability of studied perovskites. Mechanical properties also provide evidence of the structure's stability. Both compounds exhibit a semiconductor nature with an indirect bandgap of 2.38 eV and 2.51 eV for Cs2AlTlH6 and 3.34 eV and 3.40 eV for Cs2NaInH6 with mBJ and mBJ+SOC potentials, respectively. The partial and total densities of states have been computed to investigate the orbital’s contribution. Calculations for optical response show the lowest energy loss and highest absorption in the ultraviolet range validating their use in optoelectronic devices. In addition, the evaluated thermoelectric response reveals their strong potential to use in renewable energy applications. Photocatalytic properties show the excellent response of both compounds for solar hydrogen synthesis.