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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 …
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 …
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 …
structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X= Co, Ir) fluoro …
Two dense semiconducting phases of LiInTe2 under high pressure
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 …
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)
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 …
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
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 …
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
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 …
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
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) …
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 …
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 …
We use WIEN2K to conduct density functional theory computations to explore the structural,
thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF3 (Q …
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
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 …
materials in the Fm-3m phase group have been calculated. The electronic nature was …