Structural and electronic properties of CdSe/ZnS and ZnS/CdSe core/shell nanowires via first principles study

Réhman, Shafiq Ur; Li, H.M.; Ding, Zejun

doi:10.1016/j.jpcs.2018.01.011

Cited by 5 publications

(2 citation statements)

References 35 publications

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“…The exchange constant J = 8.53 meV was obtained by substituting the exchange energy into Formula (2) to verify the Curie temperature of the A.Ti 30 La 2 2+ O 62 system by the Monte Carlo method. [ 38 ] The expressions for the thermodynamic magnetization and susceptibility of atoms are

m (T) = {⟨ [({\sum_{i} S_{i}^{x})^{2} + (\sum_{i} S_{i}^{y})}^{2} + {(\sum_{i} S_{i}^{z})}^{2}] ⟩}^{\frac{1}{2}} / N

⟨ m {(T)}^{2} ⟩ = ⟨ [({\sum_{i} S_{i}^{x})^{2} + (\sum_{i} S_{i}^{y})}^{2} + {(\sum_{i} S_{i}^{z})}^{2}] ⟩ / N^{2}

χ = N (⟨ m^{2} ⟩ - {⟨ m ⟩}^{2}) / T

where S i and N are the spin number of the i th magnetic atom, and N is the number of magnetic ions. The exchange constant J is the input for the Monte Carlo simulation.…”

Section: Resultsmentioning

confidence: 99%

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First‐Principles Study of the Effects of La^2+/3+ Doping and Oxygen Vacancies on TiO₂ Magnetism, Carrier Lifetime, Activity, and Absorption Spectra

Hou

Wang

et al. 2023

Physica Status Solidi (b)

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The effects of photocatalytic performance and magnetism between La doping and oxygen vacancy on rutile and anatase TiO2 systems are rarely compared. Oxygen vacancies in rutile and anatase TiO2 are also experimentally challenging to control accurately. Herein, the first‐principles generalized gradient approximation (GGA + U) method is used to investigate the effects of La2+/La3+doping and oxygen vacancy on TiO2 magnetism and photocatalytic performance. Results of magnetic calculation show that La2+ doping and oxygen vacancies are magnetic to TiO2, whether rutile or anatase, and that the bound magnetic polaron is the source of ferromagnetism in the anatase Ti15La2+O31 system. The anatase Ti30La22+O62 system can achieve room‐temperature ferromagnetism at Curie temperature. The calculation results of photocatalytic performance show that the anatase‐type Ti15La3+O31 system has minimum formation energy, the highest stability, maximum electric dipole moment, the strongest carrier activity, the strongest polarization ability, the slowest electron–hole recombination, the longest lifetime, and remarkable absorption spectrum redshift among the tested systems.

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m (T) = {⟨ [({\sum_{i} S_{i}^{x})^{2} + (\sum_{i} S_{i}^{y})}^{2} + {(\sum_{i} S_{i}^{z})}^{2}] ⟩}^{\frac{1}{2}} / N

⟨ m {(T)}^{2} ⟩ = ⟨ [({\sum_{i} S_{i}^{x})^{2} + (\sum_{i} S_{i}^{y})}^{2} + {(\sum_{i} S_{i}^{z})}^{2}] ⟩ / N^{2}

χ = N (⟨ m^{2} ⟩ - {⟨ m ⟩}^{2}) / T

where S i and N are the spin number of the i th magnetic atom, and N is the number of magnetic ions. The exchange constant J is the input for the Monte Carlo simulation.…”

Section: Resultsmentioning

confidence: 99%

“…[24] The exchange constant J = 8.53 meV was obtained by substituting the exchange energy into Formula (2) to verify the Curie temperature of the A.Ti 30 La 2 2þ O 62 system by the Monte Carlo method. [38] The expressions for the thermodynamic magnetization and susceptibility of atoms are…”

Section: Curie Temperaturementioning

confidence: 99%

First‐Principles Study of the Effects of La^2+/3+ Doping and Oxygen Vacancies on TiO₂ Magnetism, Carrier Lifetime, Activity, and Absorption Spectra

Hou

Wang

et al. 2023

Physica Status Solidi (b)

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Orientation dependent electronic and optical properties of ZnS nanowires and ZnS—Si core shell nanowires

Réhman

Hafeez

Uddin

et al. 2019

Applied Surface Science

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First-principle study of the effects of Ni doping and point vacancy on the magnetic and absorption spectrum and itinerant electron properties of ZnO

Hou

Wang

2022

Solid State Communications

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Structural and electronic properties of CdSe/ZnS and ZnS/CdSe core/shell nanowires via first principles study

Cited by 5 publications

References 35 publications

First‐Principles Study of the Effects of La^2+/3+ Doping and Oxygen Vacancies on TiO₂ Magnetism, Carrier Lifetime, Activity, and Absorption Spectra

First‐Principles Study of the Effects of La^2+/3+ Doping and Oxygen Vacancies on TiO₂ Magnetism, Carrier Lifetime, Activity, and Absorption Spectra

Orientation dependent electronic and optical properties of ZnS nanowires and ZnS—Si core shell nanowires

First-principle study of the effects of Ni doping and point vacancy on the magnetic and absorption spectrum and itinerant electron properties of ZnO

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Structural and electronic properties of CdSe/ZnS and ZnS/CdSe core/shell nanowires via first principles study

Cited by 5 publications

References 35 publications

First‐Principles Study of the Effects of La2+/3+ Doping and Oxygen Vacancies on TiO2 Magnetism, Carrier Lifetime, Activity, and Absorption Spectra

First‐Principles Study of the Effects of La2+/3+ Doping and Oxygen Vacancies on TiO2 Magnetism, Carrier Lifetime, Activity, and Absorption Spectra

Orientation dependent electronic and optical properties of ZnS nanowires and ZnS—Si core shell nanowires

First-principle study of the effects of Ni doping and point vacancy on the magnetic and absorption spectrum and itinerant electron properties of ZnO

Contact Info

Product

Resources

About

First‐Principles Study of the Effects of La^2+/3+ Doping and Oxygen Vacancies on TiO₂ Magnetism, Carrier Lifetime, Activity, and Absorption Spectra

First‐Principles Study of the Effects of La^2+/3+ Doping and Oxygen Vacancies on TiO₂ Magnetism, Carrier Lifetime, Activity, and Absorption Spectra