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Current technologies for X-ray detection rely on scintillation from expensive inorganic crystals grown at high-temperature, which so far has hindered the development of large-area scintillator arrays. Thanks to the presence of heavy atoms,…
Ultra-pure materials are highly valued as model systems for the study of intrinsic physics. Frequently, however, the crystal growth of such pristine samples requires significant optimization. PtSn$_4$ is a rare example of a material that…
All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…
We report the first experimental demonstration of a TE-polarization photonic band gap (PBG) in a 2D isotropic hyperuniform disordered solid (HUDS) made of dielectric media with a index contrast of 1.6:1, very low for PBG formation. The…
Halide vacancies are the dominant point defects in perovskites with VCl identified as a detrimental trap for the optoelectronic performance of CsPbCl3, with applications ranging from photodetectors to solar cells. Understanding these…
Paper offers a low-cost and widely available substrate for electronics. It posses alternative characteristics to silicon, as it shows low density and high-flexibility, together with biodegradability. Solution processable materials, such as…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
Lead-free halide double perovskites with the formula of quaternary A$_2^+$B'B'$^{3+}$X$_6^-$ have recently attracted intense interest as alternatives to lead-halide-perovskite-based optoelectronic materials for their non-toxicity and…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…
We investigate the thermoelectric properties of two newly synthesized columnar double halide perovskites Cs$_2$AgPdCl$_5$ and Cs$_2$AgPtCl$_5$. These materials accommodate a distorted local polyhedral architecture with tetrahedral symmetry…
Two-dimensional (2D) organic-inorganic perovskites have recently attracted increasing attention due to their great environmental stability, remarkable quantum confinement effect and layered characteristic. Heterostructures consisting of 2D…
Structure, optical and electronic properties of predicted stables Perovskites ABX3 are calculated using DFT approach. The modified Becke-Johnson potential is also used to investigate electrical and optical properties. The density of states…
The discovery of stable, lead-free halide perovskites for optoelectronic applications is constrained by vast compositional space and limited interpretability of conventional screening approaches. We present a genome-guided, physics-informed…
Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…
A defect model involving cation and anion vacancies and anti-site defects is proposed that accounts for the non-stoichiometry of multi-valent $A$-site Na$_{0.5}$Bi$_{0.5}$TiO$_3$ based perovskite oxides with $ABO_3$ composition. A series of…
Researchers have addressed the non-traditional power generation schemes as alternatives to the traditional fossil-fuel methods enormously since the scientific community has serious concerns about shortages of energy on our planet for future…
The last five years have witnessed a remarkable progress in the field of lead halide perovskite materials and devices. Examining the existing body of literature reveals staggering inconsistencies in the reported results among different…
This study has explored numerous physical properties of CaPd$_3$Ti$_4$O$_{1}$2 (CPTO) and CaPd$_3$V$_4$O$_{12}$ (CPVO) quadruple perovskites employing the density functional theory (DFT) method. The mechanical permanence of these two…