Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

MG Elmahgary, AM Mahran, M Ganoub… - Scientific Reports, 2023 - nature.com
ABX3 perovskite-based materials have attracted research attention in various electronic and
optoelectronic applications. The ability to tune the energy band gap through various dopants …

Impact of Cr doping on the structural and optoelectronic properties of a CsPbIBr 2 perovskite solar cell

MI Khan, A Mujtaba, S Hussain, A Hussain… - New Journal of …, 2024 - pubs.rsc.org
Metal halide perovskites, particularly the cesium lead iodide bromide (CsPbIBr2)
composition, have become more and more popular in solar applications because of their …

First-principles investigations and Monte Carlo simulation of Ti and Cr-doped w-ZnO and (Ti, Cr) co-doped w-ZnO based magnetic semiconductors: Materials for …

AA M'hid, M Boughrara, G Li, M Kerouad… - Journal of Magnetism and …, 2024 - Elsevier
This research paper investigates the electronic structure and magnetic properties of Ti-
doped ZnO (Zn 1− x Ti x O), Cr-doped ZnO (Zn 1− x Cr x O) and (Ti, Cr)-codoped ZnO (Zn 1 …

Optimization of (Ba1− xCax)(Ti0. 9Sn0. 1) O3 ceramics in X-band using machine learning

AP Dikshit, D Das, RR Samal, K Parashar… - Journal of Alloys and …, 2024 - Elsevier
Developing efficient electromagnetic interference shielding materials has become
significantly important in present times. This paper reports a series of (Ba 1− x Ca x)(Ti 0.9 …

[HTML][HTML] Influence of the Hubbard U Correction on the Electronic Properties and Chemical Bands of the Cubic (P m 3¯ m) Phase of SrTiO3 Using GGA/PBE and LDA …

I Derkaoui, M Achehboune, RI Eglitis, AI Popov… - Molecules, 2024 - mdpi.com
By using DFT simulations employing the GGA/PBE and LDA/CA-PZ approximations, the
effects of the Hubbard U correction on the crystal structure, electronic properties, and …

Overview of the Structural, Electronic and Optical Properties of the Cubic and Tetragonal Phases of PbTiO3 by Applying Hubbard Potential Correction

I Derkaoui, M Achehboune, RI Eglitis, AI Popov… - Materials, 2023 - mdpi.com
We have performed a systematic study resulting in detailed information on the structural,
electronic and optical properties of the cubic (P m 3¯ m) and tetragonal (P 4mm) phases of …

Effect of strontium (Sr) doping on the structural, electronic and optical properties of ZnO, by first-principles calculations

I Derkaoui, M Achehboune, I Boukhoubza… - Physica B: Condensed …, 2023 - Elsevier
We apply the first principles approach using the GGA-PBE+ U approximation to study the
effect of Sr doping on the structural, electronic and optical properties of ZnO. The computed …

Enhancing Structure Stability by Mg/Cr Co‐Doped for High‐Voltage Sodium‐Ion Batteries

X Xu, S Hu, Q Pan, Y Huang, J Zhang, Y Chen, H Wang… - Small, 2024 - Wiley Online Library
Abstract P2‐Na2/3Ni1/3Mn2/3O2 cathode materials have garnered significant attention due
to their high cationic and anionic redox capacity under high voltage. However, the challenge …

Density Functional Theory Study of Alkaline Earth-Based Titanate Perovskite Oxides: Unraveling Their Significance for Solar Cell Applications

S Jouybar, L Naji, SS Tafreshi… - The Journal of …, 2024 - ACS Publications
Charge transport layers (CTLs) and transparent conductive electrodes (TCEs) are important
constituents of polymer solar cells (PSCs) and perovskite solar cells (Per-SCs), affecting the …

The interface structural, electronic and optical properties of ZnO nanowires/Graphene nanohybrid (ZnO NWs/G): Experimental and theoretical DFT investigations

I Boukhoubza, M Achehboune, I Derkaoui… - Journal of Alloys and …, 2024 - Elsevier
In this work, a ZnO nanowires/graphene nanohybrid was synthesized by a three steps
approach. Copper substrates were covered with graphene by chemical vapor deposition …