Designing of Zinc Oxide/Zinc Sulfide Heterojunction Arrays as Potential Semiconductors for Promoting Safe Energy Storage in Eco‐Friendly Batteries DOI
Fatemeh Mollaamin, Majid Monajjemi

Energy Storage, Journal Year: 2025, Volume and Issue: 7(3)

Published: April 1, 2025

ABSTRACT The first principles calculations were applied to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) sulfide (ZnS) heterostructures adsorbed with H 2 O molecules. A comprehensive investigation on grabbing by ZnO/ZnS was carried out using DFT computations at CAM–B3LYP–D3/6–311 + G (d, p) level theory. hypothesis energy adsorption phenomenon confirmed density distributions extracted from CDD, TDOS/PDOS/OPDOS, LOL parameters for ZnO/ZnO–H or ZnS/ZnS–H O. vaster jointed area engaged an isosurface map H/OH ZnO ZnS surface toward formation ZnO–H ZnS–H complex due labeling atoms O1, Zn15, O27, S27, H29, H30. Therefore, it can be considered that in functionalized might have more impressive sensitivity accepting electrons process adsorption. It is considerable when all are coated OH groups, semiconducting behavior recovered. Depending heterostructures, exhibits both chemisorption dissociation surfaces heterostructures. Finally, observed prepared nano semiconductors exhibit significant activity through H(OH) enhanced attributed slower recombination electron–hole pairs this semiconductor material. reactive species • , − believed play important roles devices.

Language: Английский

Perspective of Clean Energy-saving by Semiconducting Quantum Dot Nanomaterials through Photoelectric and Density of States Analysis DOI Creative Commons
Fatemeh Mollaamin, Majid Monajjemi

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 20, 2025

With the pressure for renewable energy resources and enchantingly digitalized current lifestyle, need batteries will augment. Therefore, in this article, it has been evaluated promising alternative alkali metals of sodium-ion potassium-ion, batteries. The hypothesis hydrogen adsorption phenomenon was confirmed by density distributions charge differences (CDD), total state (TDOS), electron localization function (ELF) Li[GeO-SiO], Na[GeO-SiO] or K[GeO-SiO] heterostructures that have revealed an efficient transfer owing to internal electric field. Regardless configurations H2 molecules, region variation is mainly concentrated between molecule layers atoms. maximum TDOS with several peaks around -0.35, -0.45, -0.6 -0.75 a.u. ≈ 23 -0.35 revealed. As advantages lithium, sodium potassium over Si/Ge possess its higher hole motion, allowing instruments operate at frequencies than instruments. K[GeO-SiO]-2H2 Na[GeO-SiO]-2H2 band gap 0.9230 0.8963 eV, respectively can be more grabbing. findings suggest proposed offer appropriate edge positions saving Furthermore, calculations non-magnetic dopants induce stable half-metallic ferromagnetic ground Li/Na/K. In particular, same levels doping, K/Na-doped [GeO-SiO] heterostructure framework exhibited strongest binding.

Language: Английский

Citations

1
Designing of Zinc Oxide/Zinc Sulfide Heterojunction Arrays as Potential Semiconductors for Promoting Safe Energy Storage in Eco‐Friendly Batteries DOI
Fatemeh Mollaamin, Majid Monajjemi

Energy Storage, Journal Year: 2025, Volume and Issue: 7(3)

Published: April 1, 2025

ABSTRACT The first principles calculations were applied to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) sulfide (ZnS) heterostructures adsorbed with H 2 O molecules. A comprehensive investigation on grabbing by ZnO/ZnS was carried out using DFT computations at CAM–B3LYP–D3/6–311 + G (d, p) level theory. hypothesis energy adsorption phenomenon confirmed density distributions extracted from CDD, TDOS/PDOS/OPDOS, LOL parameters for ZnO/ZnO–H or ZnS/ZnS–H O. vaster jointed area engaged an isosurface map H/OH ZnO ZnS surface toward formation ZnO–H ZnS–H complex due labeling atoms O1, Zn15, O27, S27, H29, H30. Therefore, it can be considered that in functionalized might have more impressive sensitivity accepting electrons process adsorption. It is considerable when all are coated OH groups, semiconducting behavior recovered. Depending heterostructures, exhibits both chemisorption dissociation surfaces heterostructures. Finally, observed prepared nano semiconductors exhibit significant activity through H(OH) enhanced attributed slower recombination electron–hole pairs this semiconductor material. reactive species • , − believed play important roles devices.

Language: Английский

Citations

0