Related papers: Defect physics and electronic properties of Cu3PSe…

The real part of the optical in-plane conductivity of p-- and n--type cuprates thin films at various doping levels was deduced from highly accurate reflectivity measurements. We present here a comprehensive set of optical spectral weight…

Band structure and optical properties of defect- Chalcopyrite type semiconductor ZnIn$_2$Te$_4$ have been studied by TB-LMTO first principle technique. The optical absorption calculation suggest that ZnIn$_2$Te$_4$ is a direct-gap…

In this report, we demonstrate dual band vertical heterojunction photodetector realized by integrating {\alpha}-In2Se3 with p-type GaN. Flakes of ~ 110 nm thickness were exfoliated on MOCVD grown p-GaN on silicon substrate. Devices showed…

This study presents a comprehensive numerical analysis of a quantum-dot-engineered heterostructure, PbS:$Yb^{3+},Er^{3+}$/CuBiO, optimized for water splitting applications. Using density functional theory (DFT) coupled with machine…

The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities…

Angle resolved photoemission (ARPES) data from the electron doped cuprate superconductor Sm$_{1.86}$Ce$_{0.14}$CuO$_4$ shows a much stronger pseudo-gap or "hot-spot" effect than that observed in other optimally doped $n$-type cuprates.…

We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…

We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and…

In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within…

Kesterite Cu2ZnSn(S, Se)4 (CZTSSe) solar cell has emerged as one of the most promising candidates for thin-film photovoltaics. However, severe charge losses occurring at the grain boundaries (GBs) of Kesterite polycrystalline absorbers has…

The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For $\mathrm{Ga_2O_3}$, the orthorhombic case ($\epsilon$-$\mathrm{Ga_2O_3}$) of common five phases breaks inversion…

Reverse biasing triple-junction GaInP/Ga(In)As/Ge solar cells may affect their performance by the formation of permanent shunts even if the reverse breakdown voltage is not reached. In previous works, it was observed that, amid the three…

An ideal solar thermal absorber has a sharp transition between high and low absorptance at the wavelength where the blackbody emissive power begins to exceed the solar irradiance. However, most real selective absorbers have a fairly broad…

We analysed self-consistently photoconversion efficiency of direct-gap A3B5 semicon-ductors based solar cells and optimised their main physical characteristics. Using gallium ar-senide (GaAs) as the example and new efficient optimization…

Structural, electronic and optical properties of Cu2ZnSn(SxSe1-x)4 semiconductors are studied theoretically for different concentration of S and Se anions. The optical properties are calculated at three levels of theory, in the generalized…

We have performed a first-principles study of the p- and n-type conductivity in CuIn$_{1-x}$Ga$_x$Se$_{2}$ due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with $x$ due…

One of the basic optoelectronic characteristics is the absorption of any optoelectronic device or material. We present the characteristics of pure GaAs and the deviation of ideal spectra. Due to crystal defects, vacancies, impurities, etc.,…

We present a detailed study of common intrinsic defects in CuInS$_2$ and CuGaS$_2$ using the Heyd, Scuseria and Ernzerhof (HSE) hybrid functional scheme. The impact of the two HSE parameters, $\alpha$ and $\omega$ on the band gap and…

Cu based ternary chalcogenides are gathering attention for sustainable energy applications due to their reduced complexity compared to quaternary alternatives. We used drift diffusion modeling to evaluate the feasibility of photovoltaics…

Electronic and transport properties of CuGaTe$_2$, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within…