ABSTRACT Structural, elastic, electronic, optical, and thermoelectric properties of cubic double perovskites X2AgBiBr6 (X = Li, Na, K, Rb, Cs) were investigated using the density functional theory (DFT) method. The DFT calculations were carried out with various exchange-correlation potentials, e.g. LDA, GGA-PBE, GGA-WC, and hybrid functionals (YS-PBE0). Structural and elastic properties of X2AgBiBr6 demonstrate that these compounds are ionically bonded, elastically stable, ductile, and anisotropic. Calculations show that the compounds are semiconductors with indirect bandgap at the (X- L) point, with bandgap values of 2.124, 2.222, 2.198, 2.209, and 1.902 eV for X2AgBiBr6 (X = Li, Na, K, Rb, and Cs), respectively. Due to their distinguishing optical characteristics and indirect wide bandgap, these compounds might be utilised as absorber layers in solar cells and other optoelectronic devices. Moreover, thermoelectric properties show that the Figure of Merit (ZT) has values of 0.713, 0.723, 0.721, 0.726, and 0.728 for X2AgBiBr6 (X = Li, Na, K, Rb, Cs). The Figure of Merit shows a plateau in the temperature range of 500–900 K, which corresponds to the highest value of ZT. All investigated compounds have holes as the majority of charge carriers. Thermoelectric properties of X2AgBiBr6 compounds reveal that these compounds can be employed in thermoelectric devices.

First-principles calculations to investigate structural, mechanical, electronic, optical, and thermoelectric properties of novel cubic double Perovskites X2AgBiBr6 (X=Li, Na, K, Rb, Cs) for optoelectronic devices

Structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2XH4 (X = Ni, Ru) compounds were investigated using density functional theory in the presence of zero temperature and pressure. Under ambient conditions, the Mg2NiH4 crystallizes in an orthorhombic type structure with space group Pccn and there are 56 atoms in its unit cell. Mg2RuH4 crystallizes in an orthorhombic type structure with space group Cmcm and contains 28 atoms in its unit cell. In addition, electronic band structure calculations were made for the orthorhombic structures of these two compounds. Mg2NiH4 is a direct band gap semiconductor of 1.3479 eV, while Mg2RuH4 is a semiconductor with an indirect band gap of 0.8768 eV. To understand whether the studied structures of Mg2XH4 are dynamically stable, phonon calculation was performed and both structures were found to be stable. In addition, the second-order independent elastic constant values, which give information about the hardness of Mg2XH4 and whether it is mechanically stable or not, were also calculated. From the elastic constant results obtained, Mg2XH4 was found to be mechanically stable in both structures. Some stiffness constants such as Bulk modulus (B), Shear modulus (G), Young's Modulus (E), and Poisson's ratio (υ) were also calculated from elastic constant values. According to the B/G ratio, the material was found to be brittle in both structures. It was also observed that the atoms forming the structures according to the Poisson ratio were connected by ionic bonds. In addition, thermo-physical and optical calculations of the compounds were also examined to have more information about the physical properties of Mg2XH4. 

Investigation of structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2NiH4 and Mg2RuH4 compounds used in hydrogen storage

As is well known, NO2 adsorption plays an important role in gas sensing and treatment because it expands the residence time of compounds to be treated in plasma–catalyst combination. In this work, the adsorption behaviors and mechanism of NO2 over pristine and Se-vacancy defect-engineered WSSe monolayers have been systematically investigated using density functional theory (DFT). The adsorption energy calculation reveals that introducing Se vacancy acould result in a physical-to-chemical adsorption transition for the system. The Se vacancy, the most possible point defect, could work as the optimum adsorption site, and it dramatically raises the transferred-electron quantities at the interface, creating an obviously electronic orbital hybridization between the adsorbate and substrate and greatly improving the chemical activity and sensing sensitivity of the WSSe monolayer. The physical-to-chemical adsorption transition could meet different acquirements of gas collection and gas treatment. Our work broadens the application filed of the Janus WSSe as NO2-gas-sensitive materials. In addition, it is found that both keeping the S-rich synthetic environments and applying compression strain could make the introduction of Se vacancy easier, which provides a promising path for industrial synthesis of Janus WSSe monolayer with Se vacancy.

/pdf/no2-physical-to-chemical-adsorption-transition-on-janus-wsse-1qjmaf2w.pdf

NO2 Physical-to-Chemical Adsorption Transition on Janus WSSe Monolayers Realized by Defect Introduction

In this work, we employ density functional theory-based computations to investigate the structural, mechanical, thermophysical, optical, and electronic properties of a lead-free new Ba3SbBr3 perovskite. Our research incorporates a wide range of analyses, covering mechanical stability, phonon dispersion properties, thermophysical properties, elastic parameters, and bonding nature. By precisely analyzing the phonon dispersion properties and applying the Born-Huang criteria, we demonstrated it to be mechanically stable. Moreover, our investigation demonstrates that Ba3SbBr3 exhibits favorable machinability and mechanical isotropy through the analysis of various elastic parameters. ELATE displays isotropic behavior in all directions, as observed in its three-dimensional visualization as well as its optical properties. The electron charge density reveals the possession of the ionic bonding. Additionally, Ba3SbBr3 possesses a direct bandgap, which is essential for efficient optoelectronic performance. The study also encompasses an exploration of the thermophysical properties including the melting temperature, Debye temperature, Grüneisen parameter, and thermal expansion coefficient. All these properties indicate favorable prospects for applying them in optoelectronic devices. 

Electronic, optical, thermophysical, and mechanical properties of lead-free Ba3SbBr3 perovskite

Fascinating properties of ionic liquids such as their higher ionic conductivity, lower vapor pressure, high thermal and electrochemical stability, make them promising candidates as electrolytes for novel energy storage devices. Interaction of ionic liquids (ILs) as electrolytes with electrode is crucial for optimizing the efficiency of energy storage devices. Herein, we report the interaction mechanism of ionic liquids 1-3 dimethylimidazolium halide (1,3-DMIX) on porous covalent triazine frameworks (CTF-0) and non-porous carbon nitride (C4N) electrode materials. Molecular electrostatic potential (MEP) analysis is performed for the prediction of interacting sites on studied electrolytes and electrode materials. Significant changes in geometric and electronic parameters are observed upon interaction of ionic liquid electrolytes with C4N and CTF-0. The nature of interaction between ionic liquids and electrode surfaces is evaluated through Quantum theory of atoms in molecules (QTAIM) and non-covalent index (NCI) analyses which reveal that there exist only the non-covalent interactions (van der Waals) between them. Frontier molecular orbitals (FMO) analysis shows a significant decrease in energy gap upon interaction of ILs with CTF-0, which results in increase in electrical conductivity. Overall, porous CTF-0 electrode material displays greater interaction with the considered ILs as compared to non-porous C4N electrode material. This study will provide a way for experimentalist to explore ionic liquids and carbon nitride or covalent triazine framework as electrolyte–electrode systems which can be used further in energy storage devices like fuel cells, solar cells, ion batteries, and supercapacitors. 

Comparative analysis of interaction of ionic liquids with porous and non-porous electrode materials

Effect of Heteroatoms on Structural, Electronic and Spectroscopic Properties of Polyfuran, Polythiophene and Polypyrrole: A Hybrid DFT Approach

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Effect of Heteroatoms on Structural, Electronic and Spectroscopic Properties of Polyfuran, Polythiophene and Polypyrrole: A Hybrid DFT Approach