Electronic, magnetic and optical properties of Co(II) doped and (Al, Co) co-doped CdS nanowires: An ab initio study

Khan, Muhammad Sheraz; Zou, Bingsuo; Luo, Jun; Yao, Shangfei; Bukhtiar, Arfan; Huang, WeiGuo; Zheng, Biling; Cao, JiaJun; Ullah, Sami

doi:10.1016/j.mssp.2023.108019

Cited by 3 publications

(3 citation statements)

References 69 publications

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“…131 The high porosity and surface area also enable COF usage in sensing applications such as chemical sensing, biosensing, and gas detection. 132 Very recently, Wu et al designed and synthesized porphyrin-based COFs as photocatalysts and efficient adsorbents for organic pollutant degradation and specific molecule adsorption. 133 COFs are also explored for the adsorption and storage of gases such as CO 2 , VOCs, and CH 4 due to their well-defined porous structure, which leads to their application in gas storage, separation, and carbon capture.…”

Section: Covalent−organic Frameworkmentioning

confidence: 99%

“…COFs can effectively work as heterogeneous catalysts in a lot of chemical reactions such as oxidation, photocatalysis, C–H activation, and hydrogenation due to their functional groups, tunable pore size, and large surface area . The high porosity and surface area also enable COF usage in sensing applications such as chemical sensing, biosensing, and gas detection . Very recently, Wu et al designed and synthesized porphyrin-based COFs as photocatalysts and efficient adsorbents for organic pollutant degradation and specific molecule adsorption .…”

Section: Covalent–organic Frameworkmentioning

confidence: 99%

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Metal/Covalent Organic Framework Encapsulated Lead-Free Halide Perovskite Hybrid Nanocatalysts: Multifunctional Applications, Design, Recent Trends, Challenges, and Prospects

Altaf,

Khan,

Khan

et al. 2024

ACS Omega

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Perovskites are bringing revolutionization in a various fields due to their exceptional properties and crystalline structure. Most specifically, halide perovskites (HPs), lead-free halide perovskites (LFHPs), and halide perovskite quantum dots (HPs QDs) are becoming hotspots due to their unique optoelectronic properties, low cost, and simple processing. HPs QDs, in particular, have excellent photovoltaic and optoelectronic applications because of their tunable emission, high photoluminescence quantum yield (PLQY), effective charge separation, and low cost. However, practical applications of the HPs QDs family have some limitations such as degradation, instability, and deep trap states within the bandgap, structural inflexibility, scalability, inconsistent reproducibility, and environmental concerns, which can be covered by encapsulating HPs QDs into porous materials like metal−organic frameworks (MOFs) or covalent−organic frameworks (COFs) that offer protection, prevention of aggregation, tunable optical properties, flexibility in structure, enhanced biocompatibility, improved stability under harsh conditions, consistency in production quality, and efficient charge separation. These advantages of MOFs-COFs help HPs QDs harness their full potential for various applications. This review mainly consists of three parts. The first portion discusses the perovskites, halide perovskites, lead-free perovskites, and halide perovskite quantum dots. In the second portion, we explore MOFs and COFs. In the third portion, particular emphasis is given to a thorough evaluation of the development of HPs QDs@MOFs-COFs based materials for comprehensive investigations for next-generation materials intended for diverse technological applications, such as CO 2 conversion, pollutant degradation, hydrogen generation, batteries, gas sensing, and solar cells. Finally, this review will open a new gateway for the synthesis of perovskite-based quantum dots.

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Section: Covalent−organic Frameworkmentioning

confidence: 99%

Section: Covalent–organic Frameworkmentioning

confidence: 99%

Metal/Covalent Organic Framework Encapsulated Lead-Free Halide Perovskite Hybrid Nanocatalysts: Multifunctional Applications, Design, Recent Trends, Challenges, and Prospects

Altaf,

Khan,

Khan

et al. 2024

ACS Omega

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“…It has been discovered, both experimentally and theoretically, that certain defects, such as metal clustering, vacancies or metal or nonmetal co-doping, may alter the magnetic characteristics of diluted magnetic semiconductors (DMSs) [23][24][25]. Many DMSs, including Co-doped ZnS, Codoped ZnO, Co(II)-CdS nanowires, Ni-doped ZnO, and Mn(II)-doped ZnTe thin films were shown to have RT ferromagnetism induced by n-type co-dopants such as Al(III) [26][27][28][29][30][31][32]. The charge transfer from the Al co-dopant to the magnetic ions' d-orbitals results in ferromagnetism in the DMSs.…”

Section: Introductionmentioning

confidence: 99%

Induced ferromagnetism in Ni(II) doped ZnO monolayers via Al co-doping and their optical characteristics: ab initio study

Khan,

Zou,

Bukhtiar

et al. 2024

Nanotechnology

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For applications in magneto-electronic devices, diluted magnetic semiconductors (DMSs) usually exhibit spin-dependent coupling and induced ferromagnetism at high Curie temperatures. The processes behind the behavior of optical emission and ferromagnetism, which can be identified by complicated microstructural and chemical characteristics, are still not well understood. In this study, the impact of Al co-doping on the electronic, optical, and magnetic properties of Ni(II) doped ZnO monolayers has been investigated using first principles calculations. Ferromagnetism in the co-doped monolayer is mainly triggered by the exchange coupling between the electrons provided by Al co-doping and Ni(II)-d states; therefore, the estimated Curie temperature is greater than room temperature (RT). The spin-spin couplings in mono-doped and co-doped monolayers were explained using the band-coupling mechanism. Based on the optical study, we observed that the Ni-related absorption peak occurred at 2.13-2.17 eV, showing a redshift as Ni concentrations increased. The FM coupling between Ni ions in the co-doped monolayer may be responsible for the reduction in the fundamental band gap seen with Al co-doping. We observed peaks in the near IR and visible regions of the co-doped monolayer, which improve the optoelectronic device’s photovoltaic performance. Additionally, the correlation between optical characteristics and spin-spin couplings has been studied. We found that the Ni(II)’s d-d transition bands or fundamental band gap in the near configuration undergoes a significant shift in response to AFM and FM coupling, whereas in the far configuration, they have a negligible shift due to the paramagnetic behavior of the Ni ions. These findings suggest that the magnetic coupling in DMS may be utilized for controlling the optical characteristics.

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Ab initio calculations on magnetic and optical characteristics of pure ZnO and Mn(II)-doped ZnO monolayers with and without neutral charged vacancies defects

Khan,

Zou,

Bukhtiar

et al. 2024

Journal of Magnetism and Magnetic Materials

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Electronic, magnetic and optical properties of Co(II) doped and (Al, Co) co-doped CdS nanowires: An ab initio study

Cited by 3 publications

References 69 publications

Metal/Covalent Organic Framework Encapsulated Lead-Free Halide Perovskite Hybrid Nanocatalysts: Multifunctional Applications, Design, Recent Trends, Challenges, and Prospects

Metal/Covalent Organic Framework Encapsulated Lead-Free Halide Perovskite Hybrid Nanocatalysts: Multifunctional Applications, Design, Recent Trends, Challenges, and Prospects

Induced ferromagnetism in Ni(II) doped ZnO monolayers via Al co-doping and their optical characteristics: ab initio study

Ab initio calculations on magnetic and optical characteristics of pure ZnO and Mn(II)-doped ZnO monolayers with and without neutral charged vacancies defects

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