First principles study of carrier activity, lifetime and absorption spectrum to investigate effects of strain on the photocatalytic performance of doped ZnO

Q Hou, M Qi, X Yin, Z Wang, S Sha - Current Applied Physics, 2022 - Elsevier
Do** of isovalent (S, Se, and Te) elements in ZnO is a new do** method. However, the
factors affecting the photocatalytic performance of a doped system by triaxial strain are often …

Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF3 (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic …

SA Khattak, M Abohashrh, I Ahmad, M Husain… - ACS …, 2023 - ACS Publications
Coded within Wien2K, we carry out DFT-based calculations for investigations of the
structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X= Co, Ir) fluoro …

Two dense semiconducting phases of LiInTe2 under high pressure

H Yan, L Chen, L Feng, Y Chen, M Zhang, Q Wei - Vacuum, 2024 - Elsevier
Two novel dense phases with hexagonal P6 3 mc and trigonal P 3‾ m 1 space symmetries
were firstly identified for the typical Li-based ternary chalcogenide LiInTe 2 under high …

First principle investigation of structural, electronic, optical and thermoelectric properties of Chalcogenide Sr2GeX4 (X= S, Se)

M Jawad, AU Rahman, Q Rafique, S Azam… - Materials Science in …, 2024 - Elsevier
The electronic and optical properties of ternary-type chalcogenides are of great interest for
solar energy conversion applications. In this study, we investigated the optical, electronic …

Impact of molybdenum dichalcogenides on the active and hole‐transport layers for perovskite solar cells, X‐ray detectors, and photodetectors

D Vikraman, H Liu, S Hussain, SHA Jaffery… - Small, 2022 - Wiley Online Library
The interface architectures of inorganic–organic halide perovskite‐based devices play key
roles in achieving high performances with these devices. Indeed, the perovskite layer is …

Systematic study on the optoelectronic and elastic properties of Cu-based ternary chalcogenides: using ab-initio approach

M Abubakr, Z Abbas, S Rehman, NU Hassan… - Materials Science in …, 2023 - Elsevier
The first principles-based GGA approach is used to investigate the elastic and optoelectronic
properties of Cu-based ternary chalcogenides QCu 3 Te 4 (Q= Ta, V, Nb) to explore their …

Fabrication of High-Performance Solar Cells and X-ray Detectors Using MoX2@CNT Nanocomposite-Tuned Perovskite Layers

H Liu, S Hussain, Z Abbas, J Lee… - … Applied Materials & …, 2022 - ACS Publications
The interface design of inorganic and organic halide perovskite-based devices plays an
important role to attain high performance. The modification of transport layers (ETL and HTL) …

First principles study of the effect of (Mg, C) do** and Zn vacancies on the carrier activity, lifetime, visible light effect, and oxidation–reduction reaction of ZnO (0 0 1) …

M Qi, Q Hou, Y Li - Applied Surface Science, 2023 - Elsevier
At present, some progress has been made in the study of Mg do** on the photocatalytic
performance of ZnO monolayers. However, few studies on the effects of C impurities, Mg …

Probing the physical properties for prospective high energy applications of QMnF 3 (Q= Ga, In) halide perovskites compounds employing the framework of density …

FT Tahir, M Husain, N Sfina, AA Rached, M Khan… - RSC …, 2023 - pubs.rsc.org
We use WIEN2K to conduct density functional theory computations to explore the structural,
thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF3 (Q …

Investigation of optoelectronic and magnetic properties of novel Ba2UXO6 (X= Co, Mn) double perovskites: for ecological advance energy applications

A Ali, B Gul, MS Khan, AS Mohamed, G Khan… - Materials Science in …, 2024 - Elsevier
The electronic, optical, and magnetic characteristics of Ba 2 UXO 6 (X= Co and Mn)
materials in the Fm-3m phase group have been calculated. The electronic nature was …