Revealing the Structural, Elastic, Electronic, and Optical Properties of K2ScCuCl6 and K2YCuCl6: An In-Depth Exploration Using Density Functional Theory.

The optoelectronic, structural, and elastic properties of K2ScCuCl6 and K2YCuCl6 double perovskite compounds were thoroughly investigated in this study using density functional theory. It is observed that both compounds exhibit exceptional structural and mechanical stability. The structural stability is assessed using Goldsmith's tolerance factor (tG), with values approaching unity indicating a reliable cubic perovskite structure. Phonon stability was ensured by the absence of negative energy formations and only real frequencies in the phonon calculations. Applying the finite displacement method also provided further evidence of the compounds' thermodynamic stability. The electronic properties analysis revealed that K2ScCuCl6 and K2YCuCl6 are narrow band gap semiconductors, with band gap values of 1.8 and 2.5 eV, respectively. This was confirmed by analyzing the density of states. Furthermore, the optical properties exhibited transparency at lower photon energies and significant absorption at higher energies. These exciting findings suggest that K2ScCuCl6 and K2YCuCl6 have promising applications in high-frequency UV devices.

Insight into the Structural, Electronic, Elastic, Optical, and Magnetic Properties of Cubic Fluoroperovskites ABF3 (A = Tl, B = Nb, V) Compounds: Probed by DFT.

This work displays the structural, electronic, elastic, optical, and magnetic properties in spin-polarized configurations for cubic fluoroperovskite ABF3 (A = Tl, B = Nb, V) compounds studied by density functional theory (DFT) by means of the Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach. The ground state characteristics of these compounds, i.e., the lattice parameters a0, bulk modulus (B), and its pressure derivative B' are investigated. The structural properties depict that the selected compounds retain a cubic crystalline structure and have stable ground state energy. Electronic-band structures and DOS (density of states) in spin-polarized cases are studied which reports the semiconducting nature of both materials. The TDOS (total density of states) and PDOS (partial density of states) studies in both spin configurations show that the maximum contributions of states to the different bands is due to the B-site (p-states) atoms as well as F (p-states) atoms. Elastic properties including anisotropy factor (A), elastic constants, i.e., C11, C12, and C44, Poisson's ratio (υ), shear modulus and (G), Young's modulus (E) are computed. In terms of elastic properties, the higher (bulk modulus) "B" and ratio of "B/G" yield that these materials exhibit a ductile character. Magnetic properties indicate that both the compounds are ferromagnetic. In addition, investigations of the optical spectra including the real (ε1ω) and imaginary (ε2ω) component of the dielectric function, refractive index nω, optical reflectivity Rω, optical conductivity σω, absorption coefficient αω, energy loss function Lω, and electron extinction coefficient kω are carried out which shows the transparent nature of TlVF3 and TlNbF3. Based on the reported research work on these selected materials, their applications can be predicted in many modern electronic gadgets.

Correction: Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3 and InBeCl3: a DFT study.

[This corrects the article DOI: 10.1039/D2RA00943A.].

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3 and InBeCl3: a DFT study.

In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl3 and InBeCl3 are carried out using Tran-Blaha modified Becke-Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software. Structurally the compounds of interest are found to be stable. Both compounds possess elastic stability, anisotropy, and ductility determined by the elastic studies. The electronic-band structure analysis shows the semiconductor nature of GaBeCl3 and InBeCl3 compounds with indirect band gaps of ∼3.08 eV for GaBeCl3 and ∼2.04 eV for InBeCl3 along with the symmetrical points from (X-Γ). The calculated total density of states (TDOS) and partial density of states (PDOS) of these compounds reveal that for the GaBeCl3 compound, the contribution of Ga (4p) and Cl (3p) orbital states in the valence, as well as the conduction band, is dominant. While for InBeCl3, the contribution of Cl (3p) states as well as In (5s) is large in the valence band and in that of Cl (3p-states) states in the conduction band. The type of chemical bonding is found to be ionic in both compounds. The optical properties i.e., the real (ε 1(ω)) and imaginary (ε 2(ω)) parts of dielectric function, refractive index n(ω), optical reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω), energy loss L(ω) and electron extinction coefficient k(ω) are also discussed in terms of optical spectra. It is reported that n(ω) and k(ω) exhibit the same characteristics as ε 1(ω) and ε 2(ω) respectively. Efficient application of these materials can be seen in semiconducting industries and many modern electronic devices.