Synthesis, thermoluminescence, defect centers and dosimetric characteristics of LiF:Mg,Cu,B phosphor

Preto, Prince David; Balraj, Vidyavathy; Dhabekar, Bhushan; Watanabe, Shigueo; Rao, T.K. Gundu

doi:10.1016/j.apradiso.2016.08.015

Cited by 5 publications

(3 citation statements)

References 33 publications

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“…In other previous works, the optical properties of KCl crystals doped with Sb2O3 nanocrystals were investigated, analyzing the doping effects of the Sb2O3 nano-semiconductor on the optical properties of KCl crystals [22]. The optical properties of copper ion (CU+)-doped KCl and other AH crystals have also been studied due to their outstanding UV-light absorption properties [23][24][25], a characteristic that makes them excellent phosphor materials for many technological applications [26][27][28]. In the Cu+-doped KCl, several absorption bands in the UV region have been observed, with a strong dependence on temperature [23,29].…”

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Castillo-Quevedo¹,

Cabellos²,

Aceves³

et al. 2020

Preprint

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The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT electronic structure package utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states

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Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Castillo-Quevedo¹,

Cabellos²,

Aceves³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…In other previous works, the optical properties of KCl crystals doped with Sb 2 O 3 nanocrystals were investigated, analyzing the doping effects of the Sb 2 O 3 nano-semiconductor on the optical properties of KCl crystals [ 22 ]. The optical properties of copper ion (Cu + )-doped KCl and other AH crystals have also been studied due to their outstanding UV-light absorption properties [ 23 , 24 , 25 ], a characteristic that makes them excellent phosphor materials for many technological applications [ 26 , 27 , 28 ]. In the Cu+-doped KCl, several absorption bands in the UV region have been observed, with a strong dependence on temperature [ 23 , 29 ].…”

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

et al. 2020

View full text Add to dashboard Cite

The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT software program, utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states.

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“…23 The optical properties of copper ion (Cu + )-doped KCl and other AH crystals have also been studied due to their outstanding UV-light absorption properties, [24][25][26] a characteristic that makes them excellent phosphor materials for many technological applications. [27][28][29] In the Cu + -doped KCl, several absorption bands in the UV region have been observed, with a strong dependence on temperature. 24,30 These bands have been attributed to 3d 10 →3d 9 4s 1 transition states of Cu + ion.…”

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations

Cabellos,

Castillo-Quevedo,

Aceves

et al. 2020

Preprint

View full text Add to dashboard Cite

We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in the ABINIT 1,2 electronic structure package within the first-principles density-functional theory framework. Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method from a theoretical perspective. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of cuprous ion (Cu + ) on electronic properties; We unfolded the band structure of SC KCl:Cu to directly compare with the band structure of the primitive cell (PC) of pristine KCl.To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. As a result, we identified those interband transitions that give rise to the absorption peaks due to the Cu + ion. These transitions include valence and conduction bands formed by the Cu-3d and Cu-4s electronic states. To investigate the effects of doping position, we consider different doping positions, where the Cu dopant occupies all the substitutional sites replacing host K cations. Our results indicate that the doping position's effects give rise to two octahedral shapes in the geometric structure. The distorted-twisted octahedral square bipyramidal geometric-shape induces a difference in the crystal field splitting energy compared to that of the perfect octahedral square bipyramidal geometric-shape. Therefore, the optical anisotropy's origin and the change in bandgap come from the difference in the crystal field splitting energy between the distorted-twisted and the perfect octahedral square bipyramidal geometric-shapes.

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Synthesis, thermoluminescence, defect centers and dosimetric characteristics of LiF:Mg,Cu,B phosphor

Cited by 5 publications

References 33 publications

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations

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