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
Doping of isovalent (S, Se, and Te) elements in ZnO is a new doping 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 …
Theoretical investigations of O-and F-surface functionalization of MXenes based on Cr2M (M= C, N)
This study reports the effect of O-and F-based functional groups on the properties of Cr 2 M
(M= C, N) based MXenes that have emerged as promising two-dimensional (2D) materials …
(M= C, N) based MXenes that have emerged as promising two-dimensional (2D) materials …
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 …
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 …
First principles study of the effect of (Mg, C) doping 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 doping 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 …
A first-principles study of the electronic, optical, and transport properties of novel transition-metal dichalcogenides
Transition-metal dichalcogenides have great potential to be used as photoconductors and in
optoelectronic devices. Using density functional theory calculations, we investigated the …
optoelectronic devices. Using density functional theory calculations, we investigated the …
Investigations of the electronic and optical properties of V2InC and V2InN based MAX phases in the framework of density functional theory
This work reports a new class of MAX phases based on V 2 InC and V 2 InN for advanced
technological applications. We use the “density functional theory (DFT)-based full-potential …
technological applications. We use the “density functional theory (DFT)-based full-potential …
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) …
Insight into the optoelectronic and thermoelectric nature of NaLiX (X= S, Se, Te) novel direct bandgap semiconductors: a first-principles study
In the present work, an in-depth study was conducted on the structural, optoelectronic, and
thermoelectric nature of novel ternary-type NaLiX (X= S, Se, Te) chalcogenides. The WC …
thermoelectric nature of novel ternary-type NaLiX (X= S, Se, Te) chalcogenides. The WC …