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All Journal Acta Chimica Asiana
Mollaamin, Fatemeh
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Chemistry

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Gas Detecting Evaluation by Graphitic-based Silicon Carbide Nanosurface doped with Manganese: A Promising Device for Air Pollution Monitoring Mollaamin, Fatemeh
Acta Chimica Asiana Vol. 7 No. 1 (2024)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v7i1.171

Abstract

Silicon carbide (SiC) as a direct broad bandgap semiconducting material has the potential to bring a considerable developement into optoelectronic and electronic devices. This article aims to investigate Physico-chemical properties of manganese (Mn)–doped graphene-like silicon carbide (SiC) monolayer sheet by the first-principles methods based on the density functional theory (DFT) for scavenging of CO, CO2, NO, NO2 gas molecules. The results recommend that the adsorption of these gas molecules on Mn-embedded SiC sheet monolayer is more energetically desired than that on the pristine ones. Gas molecules of CO, CO2, NO, NO2 have been adsorbed on the Mn site of doped SiC monolayer through the formation of covalent bonds. The assumption of chemical adsorptions has been approved by the projected density of states (PDOS) and charge density difference plots. Charge density difference calculations also indicate that the electronic densities were mainly accumulated on the adsorbate of CO, CO2, NO, NO2 gas molecules. The ability of SiC nanosheet for monitoring of CO, CO2, NO and NO2 is fluctuated by their selectivity and sensitivity through NMR, NQR, IR and HOMO/LUMO approaches which can represent the efficiency of Mn–doped SiC surface as the promising sensors toward air pollution detecting.
Eco-friendly designing of zinc oxide nanoparticle as a potential semiconducting device for H2O-capture: a density functional theory study Mollaamin, Fatemeh
Acta Chimica Asiana Vol. 8 No. 1 (2025)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v8i1.233

Abstract

We employ first-principles calculations to investigate the structural stability and electronic properties of zinc oxide (ZnO) nanocluster adsorbed with H2O molecule. A comprehensive investigation on H2O grabbing by ZnO nanocluster was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G (d, p) level of theory. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for ZnO and ZnO–H2O. A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO surface towards formation of ZnO–H2O complex due to labeling atoms of O1, Zn15, O27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO might have more impressive sensitivity for accepting the electrons in the process of H/OH adsorption. It is considerable that when all surface atoms of ZnO are coated by OH and H groups, the semiconducting behavior is recovered. Our results open up the possibility of tailoring the electronic properties by controlling the surface adsorption sites. The nanoclusters of bare ZnO and ZnO–H2O can be defined by ELF graphs owing to exploring their delocalization/localization characterizations of electrons and chemical bonds. The results indicate that the stability and the optical gap are related to the sizes and symmetries of the clusters. Further, it is shown that the structures have much greater impact on the optical gap, there is the dipole-forbidden transition in the optical gap for high symmetric structures.
Tailoring AlGaN nanoalloys with transition metal dopants for enhanced energy storage: A DFT Study Mollaamin, Fatemeh
Acta Chimica Asiana Vol. 8 No. 2 (2025)
Publisher : The Indonesian Chemical Society, Chapter Nusa Tenggara and The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v8i2.245

Abstract

The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to silicon or germanium binding induced non-spherical distribution of AlGaSiN or AlGaGeN heteroclusters. However, a considerable deviation exists from doping atoms of palladium or platinum as electron acceptors on the surface of AlGaPdN or AlGaPtN heteroclusters. Then, magnetic parameters exhibited the same tendency of shielding for palladium or platinum; however, a considerable deviation exists from doping atoms of palladium or platinum as electron acceptors on the surface of Pd–AlGaN or Pt–AlGaN hetero-clusters. Therefore, it can be considered that palladium or platinum atoms in the functionalized AlGaPdN or AlGaPtN might have more impressive sensitivity for accepting the electrons in the process of hydrogen adsorption. The advantages of platinum or palladium over aluminum gallium nitride include its higher electron and hole mobility, allowing platinum or palladium doping devices to operate at higher frequencies than silicon or germanium doping devices. As a matter of fact, it can be observed that doped heteroclusters of AlGaPdN or AlGaPtN might ameliorate the capability of AlGaN for energy storage.
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