A review on the use of DFT for the prediction of the properties of nanomaterials

P Makkar, NN Ghosh - RSC advances, 2021 - pubs.rsc.org
Nanostructured materials have gained immense attraction because of their extraordinary
properties compared to the bulk materials to be used in a plethora of applications in myriad …

[HTML][HTML] DFT+ U calculations for electronic, structural, and optical properties of ZnO wurtzite structure: A review

K Harun, NA Salleh, B Deghfel, MK Yaakob… - Results in Physics, 2020 - Elsevier
This review aims to briefly outline the Hubbard-U scheme and to investigate the effect of its
inclusion in standard Density Functional Theory on electronic, structural, and optical …

Revisiting the electrical and optical transmission properties of co-doped ZnO thin films as n-type TCOs

A Mallick, D Basak - Progress in Materials Science, 2018 - Elsevier
A transparent conducting oxide (TCO) thin film exhibits a very high electrical conductivity
and high visible light transparency with considerable practical applications in solar cells and …

Effects of Mo single-do** and Mo-Al co-do** on ZnO transparent conductive films

Z Li, J Li, M **ong, J Lei, Y Chen, S Zhang - Applied Surface Science, 2022 - Elsevier
Molybdenum (Mo) atoms with high valence (+ 6) can contribute four free electrons to zinc
oxide (ZnO) crystals. Therefore, Mo is considered as potential dopant for improving the …

High mobility transparent conductive Al-doped ZnO thin films by atomic layer deposition

ML Lin, JM Huang, CS Ku, CM Lin, HY Lee… - Journal of Alloys and …, 2017 - Elsevier
The effects of growth temperature on the microstructure, transport and optoelectronic
properties of a series of Al-doped ZnO (AZO) films with thickness of∼ 30 nm deposited on …

Photo/electrocatalytic properties of nanocrystalline ZnO and La–Doped ZnO: Combined DFT fundamental semiconducting properties and experimental study

HA Ahsaine, A Slassi, Y Naciri, A Chennah… - …, 2018 - Wiley Online Library
This work reports the synthesis of nanocrystalline ZnO and 5% La‐doped ZnO (La/ZnO)
materials for photo/electrocatalytic degradation of Rhodamine B. The samples were …

Revisiting the optical dispersion of aluminum‐doped zinc oxide: new perspectives for plasmonics and metamaterials

A Shabani, MK Nezhad, N Rahmani… - Advanced Photonics …, 2021 - Wiley Online Library
Due to the high rate of optical losses and the extensive usage of noble metals, alternative
plasmonic materials with maximum tunability and low loss are desired for future plasmonic …

First-principles investigation on the optoelectronic performance of Mg doped and Mg–Al co-doped ZnO

X Si, Y Liu, W Lei, J Xu, W Du, J Lin, T Zhou, L Zheng - Materials & Design, 2016 - Elsevier
We investigate the band structure, density of states and optical properties of Mg doped and
Mg–Al co-doped ZnO by adopting the first-principles calculation of plane wave ultra-soft …

[HTML][HTML] Morphological, structural, and electronic properties of green synthesized ZnO nanoparticles by experimental and DFT+ U method–A review

S Saw, S Mahto, N Chandra - Physics Letters A, 2024 - Elsevier
In these decades, researchers have paid much attention to green synthesis methods
because of their low cost and eco-friendliness. Among all other semiconductors, ZnO …

Impact of position and concentration of sodium on the photovoltaic properties of zinc oxide solar cells

H Ahmoum, M Boughrara, MS Su'ait, S Chopra… - Physica B: Condensed …, 2019 - Elsevier
This work presents a comparative study of formation energy, crystalline structure, electronic,
optical and electrical properties of Na doped ZnO with different positions and concentrations …