Carriers induced ferromagnetism in Co(II)-doped ZnO monolayers and their optical properties: First principles calculations

Khan, Muhammad Sheraz; Zou, Bingsuo; Yao, Shangfei; Zheng, Biling; Cao, JiaJun; Huang, WeiGuo; Zhou, Zhijie; Abdalla, A.S.

doi:10.1016/j.cjph.2023.10.020

Cited by 3 publications

(2 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…After optimization of the graphene-like ZnO monolayer, the strong sp2 hybridization produces a shorter average bonding length (Zn-O) of 1.79 Å compared to the bulk system. In the previous work, we used the GGA+U method to compute the ZnO monolayer's band gap of 3.33 eV [39]. Based on the optimized unit cell of the monolayer, we constructed three supercells of the monolayer…”

Section: Resultsmentioning

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Resultsmentioning

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

Self Cite

View full text Add to dashboard Cite

show abstract

“…This is because the process of controlling hole qubits' quantum states via a magnetic field is associated with the complexity of constructing a special installation in which this magnetic field is created. In this work, we theoretically demonstrate for the first time the use of a new ultrathin two-dimensional Co:ZnO magnets [13][14][15] as a magnetic substrate to create external magnetization, which creates a magnetic field in the germanium structure and, accordingly, influences hole qubits with the ability to control them. This study analyzes the advantage of hole states depending on the applied electric and magnetic fields.…”

Section: Introductionmentioning

confidence: 99%

Possibilities of Controlling the Quantum States of Hole Qubits in an Ultrathin Germanium Layer Using a Magnetic Substrate: Results from ab Initio Calculations

Chibisov,

Chibisova,

Prokhorenko

et al. 2023

Nanomaterials

View full text Add to dashboard Cite

Using density functional theory in the noncollinear approximation, the behavior of quantum states of hole qubits in a Ge/Co:ZnO system was studied in this work. A detailed analysis of the electronic structure and the distribution of total charge density and hole states was carried out. It was shown that in the presence of holes, the energetically more favorable quantum state is the state |0˃, in contrast to the state |1˃ when there is no hole in the system. The favorability of hole states was found to be dependent on the polarity of the applied electric field.

show abstract

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

Khan,

Zou,

Luo

et al. 2024

Materials Science in Semiconductor Processing

View full text Add to dashboard Cite

Carriers induced ferromagnetism in Co(II)-doped ZnO monolayers and their optical properties: First principles calculations

Cited by 3 publications

References 53 publications

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

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

Possibilities of Controlling the Quantum States of Hole Qubits in an Ultrathin Germanium Layer Using a Magnetic Substrate: Results from ab Initio Calculations

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

Contact Info

Product

Resources

About