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This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…

Perovskite materials are highly promising for a range of optoelectronic applications including energy conversion technologies, owing to their high charge-carrier mobilities, adaptability of bandgap tuning, and exceptional light-harvesting…

To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…

An impedance spectroscopy (IS) is a versatile tool to study the effect of grains (bulk), grain boundaries and electrode-electrolyte interface on dielectric and electrical properties of electro-ceramics. This study only focuses the high…

The ability to reduce energy loss at semiconductor surfaces through passivation or surface field engineering has become an essential step in the manufacturing of efficient photovoltaic (PV) and optoelectronic devices. Similarly, surface…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

A new method is discussed for the systematic synthesis, design and performance optimization of varactor-based parametric frequency dividers (PFDs) exhibiting an ultra-low power threshold ($P_{th}$). For the first time, it is analytically…

We propose a direct experimental extraction technique for trapped charges and quantitative energy band diagrams in the FeFETs with metal-insulator-ferroelectric-insulator-semiconductor (MIFIS) structure, derived from the physical…

Recent developments in piezoelectric films have heightened the need for the reliable methods to correctly characterize their piezoelectric coefficients. Here, we demonstrate that capacitive displacement method can be used to determine…

Perovskite thin films hold great promise for optoelectronic applications, such as solar cells and light emitting diodes. A challenge is that defects are unavoidably formed in the material. Thorough understanding of the defect formation and…

Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural parameters fairly agree with the experimental data to confirm…

We present a technique for atomic density measurements by the off-resonant phase-shift induced on a two-frequency, coherently-synthesised light beam. We have used this scheme to measure the column density of a magnetically trapped atom…

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…

Electric fields arising from the distribution of charge in metal halide perovskite solar cells are critical for understanding the many weird and wonderful optoelectronic properties displayed by these devices. Mobile ionic defects are…

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 have studied the energetics, electronic structure, optical excitation, and electron relaxation of dinitromethane molecules (CH$_{2}$N$_{2}$O$_{4}$) adsorbed on semiconducting carbon nanotubes (CNTs) of chiral index (n,0) (n=7, 10, 13,…

Charge-transfer excitons (CTX) at organic donor/acceptor interfaces are considered important intermediates for charge separation in photovoltaic devices. Crystalline model systems provide microscopic insights into the nature of such states…

Charge transfer complexes are materials with a wide range of interesting optical and electronic properties. They have seen a great deal of research over the past decade, both in device development as well as research to elucidate the…

One of the critical challenges in enhancing the performance of perovskite solar cells is reducing the density of trap states in the light-absorbing perovskite layer. These trap states lead to increased charge carrier recombination, thus…

There is a need for techniques for efficient and accurate measurement of the impedance of rechargeable batteries at extra-low frequencies (ELFs, typically below 10uHz), as these reflect real usage and cycling patterns, and their importance…