The role of FA:K+ and FA:Na+ defects in laser light generation and color image formation at the (100) and (110) surface sites of AgCl and AgBr.

Shalabi, A.S.; Al‐Ansari, Ibrahim Ahmed Z.; Al-Naimi, K.Kh.; Kamel, M.A.; Mahdy, A.M. El; Taha, H.O.; Shalaby, Mostafa

doi:10.1039/b311839h

Cited by 13 publications

(5 citation statements)

References 44 publications

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“…To simulate the present ionic crystal bulk, we follow a procedure previously reported for LiH 20, LiF and NaH 21, MgO 22, and AgBr 12, 13. A finite ionic crystal of 288 point charges was first constructed.…”

Section: Methodsmentioning

confidence: 99%

“…The F 2 center consists of two anion vacancies that share two electrons, and the F 2 ϩ center consists of two anion vacancies that share one electron. In 2002, Shalabi [13] examined the role of F A1 :Au ϩ and F A2 :Cu ϩ color centers in providing laser light generation, and image formation at the low coordination flat, edge, and corner surfaces of AgBr has been investigated. However, less theoretical attention has been paid to the role of low-coordination surfaces such as (100) and (110), or of electron-trapped centers such as F A1 and F A2 in color image sensitization.…”

Section: Introductionmentioning

confidence: 99%

“…The F 2 center consists of two anion vacancies that share two electrons, and the F

_{+}^{2}

center consists of two anion vacancies that share one electron. In 2002, Shalabi 13 examined the role of F A1 :Au + and F A2 :Cu + color centers in providing laser light generation, and image formation at the low coordination flat, edge, and corner surfaces of AgBr has been investigated.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of laser light generation and color image formation:F_A1:Cs⁺andF_A2:Li⁺centers at the low coordination (100) and (110) surfaces of AgCl and AgBr

Shalabi

Kamel

Ammar

2005

Int J of Quantum Chemistry

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ABSTRACT:The F A1 :Cs ϩ and F A2 :Li ϩ color centers at the low coordination (100) and (110) surfaces of AgCl and AgBr play important roles in laser light generation and color image formation. Double-well potentials at these surfaces are investigated by using ab initio calculations. Quantum clusters were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces, and ions that are the nearest neighbors to the F A Ϫ defect site are allowed to relax to equilibrium. The calculated Stokes shifts suggest that laser light generation is sensitive to the simultaneous effects of the vibrational coupling mode, the impurity cation, the coordination number of the surface ion, the lattice anion, and the choice of the basis set centered on the anion vacancy. An attempt has been made to explain these effects in terms of Madelung potential, electron affinity, and optical-optical conversion efficiency. All relaxed excited states of the defect-containing surfaces are deep below the lower edges of the conduction bands of the ground-state defect-free surfaces, suggesting that the F A (I):Cs ϩ and F A (II):Li ϩ centers are suitable laser defects. The dependence of orientational destruction, recording sensitivity, and exciton (energy) transfer on the empty cation; the coordination number of the surface ion; and the lattice anion is clarified. The Glasner-Tompkins empirical rule was generalized to include the impurity cation and the coordination number of the surface ion. As far as color image formation is concerned, the supersensitizer was found to increase the sensitizing capabilities of two primary dyes in the excited states by increasing the relative yield of quantum efficiency. The (110) surfaces of AgBr and AgCl were more sensitive than the corresponding (100) surfaces, and AgBr thin film was found to be more sensitive than that of AgCl. On the basis of quasi-Fermi levels, the difference in the sensitizing capabilities between the examined dyes in the excited states is determined.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…The F 2 center consists of two anion vacancies that share two electrons, and the F

_{+}^{2}

Section: Introductionmentioning

confidence: 99%

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Theoretical study of laser light generation and color image formation:F_A1:Cs⁺andF_A2:Li⁺centers at the low coordination (100) and (110) surfaces of AgCl and AgBr

Shalabi

Kamel

Ammar

2005

Int J of Quantum Chemistry

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“…A laser-suitable defect should have relaxed excited states deep below the conduction band of the perfect crystal [11][12][13]. To examine this issue, we consider the band structure of the LiCl surface (i.e., the positions of the one-electron defect levels with respect to the perfect surface bands).…”

Section: Optical-optical Conversionmentioning

confidence: 99%

“…Ab initio calculations of laser light generation at the ionic crystal surface are still lacking, and until recently the potential of F A1 :Ga + , Au + , and Ca 2+ center systems to supply useful laser action at the (100) surface of LiCl has been ignored [11][12][13]. We have therefore carried out a fairly extensive set of ab initio calculations in an attempt to examine the role of cationic radii of the doping cations Ga + , Au + , Ca 2+ , and Sr 2+ in laser light generation at the (100) surface of LiCl.…”

Section: Introductionmentioning

confidence: 99%

Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study

et al. 2011

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The size of the cations (either Ca(2+), Sr(2+), Ga(+), or Au(+)) at the F(A1)-type color centers on the (100) surface of LiCl crystal plays an important role in the optical properties of this surface. In this work, double-well potentials at this surface were investigated using ab initio quantum mechanical methods. Quantum clusters were embedded in simulated Coulomb fields that closely approximate the Madelung fields of the host surface, and the ions that were the nearest neighbors to the F(A1) site were allowed to relax to equilibrium. The calculated Stokes-shifted optical transition bands, optical-optical conversion efficiency, and relaxed excited states of the defect-containing surface, as well as the orientational destruction of the color centers, recording sensitivity, exciton (energy) transfer, and the Glasner-Tompkins empirical relation were all found to be sensitive to the size of the dopant cation.

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The role of oxidation states in FA1 Tln+ (n=1,3) lasers and CO interactions at the (100) surface of NaCl: An ab initio study

et al. 2006

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The role of FA:K+ and FA:Na+ defects in laser light generation and color image formation at the (100) and (110) surface sites of AgCl and AgBr.

Cited by 13 publications

References 44 publications

Theoretical study of laser light generation and color image formation:F_A1:Cs⁺andF_A2:Li⁺centers at the low coordination (100) and (110) surfaces of AgCl and AgBr

Theoretical study of laser light generation and color image formation:F_A1:Cs⁺andF_A2:Li⁺centers at the low coordination (100) and (110) surfaces of AgCl and AgBr

Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study

The role of oxidation states in FA1 Tln+ (n=1,3) lasers and CO interactions at the (100) surface of NaCl: An ab initio study

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The role of FA:K+ and FA:Na+ defects in laser light generation and color image formation at the (100) and (110) surface sites of AgCl and AgBr.

Cited by 13 publications

References 44 publications

Theoretical study of laser light generation and color image formation:FA1:Cs+andFA2:Li+centers at the low coordination (100) and (110) surfaces of AgCl and AgBr

Theoretical study of laser light generation and color image formation:FA1:Cs+andFA2:Li+centers at the low coordination (100) and (110) surfaces of AgCl and AgBr

Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study

The role of oxidation states in FA1 Tln+ (n=1,3) lasers and CO interactions at the (100) surface of NaCl: An ab initio study

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Theoretical study of laser light generation and color image formation:F_A1:Cs⁺andF_A2:Li⁺centers at the low coordination (100) and (110) surfaces of AgCl and AgBr

Theoretical study of laser light generation and color image formation:F_A1:Cs⁺andF_A2:Li⁺centers at the low coordination (100) and (110) surfaces of AgCl and AgBr