Intrinsic Photoconductivity in the Alkali Halides

Huggett, G. R.; Teegarden, Kenneth J.

doi:10.1103/physrev.141.797

Cited by 60 publications

(4 citation statements)

References 18 publications

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“…5 The second rise in the two-photon spectrum (7.7 eV in RbBr and 7.8 eV in KBr) which is in the region of the "step" of the one-photon spectrum corresponds to the transition from 0.2i the lower valence band to the conduction band (r e~ -T 6 ). This interpretation does not contradict the photoconductivity measurements of Huggett and Teegarden, 8 and reproduces very well the known spin-orbit splitting of about 0.5 eV. 10 In addition, the new gap assignment lowers the s-exciton binding energy of the bromides from 1.2 to 0.6 eV, which is now close to the 0.5 eV for the iodides 11 and 0.7 eV for the chlorides.…”

Section: New Assignment Of the Band Gap In The Alkali Bromides By Twosupporting

confidence: 72%

New Assignment of the Band Gap in the Alkali Bromides by Two-Photon Spectroscopy

1967

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Section: New Assignment Of the Band Gap In The Alkali Bromides By Twosupporting

confidence: 72%

New Assignment of the Band Gap in the Alkali Bromides by Two-Photon Spectroscopy

1967

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“…[140] For NaCl, the calculated electronic band gap (BG), conduction band minimum (CBM), and valence band maximum (VBM) are within 0.3 eV of the experimental values (literature review [141]), and for KCl, they are within 0.2 eV of the experiments (literature review [89]). For KBr, the results are within 0.2 eV of the averaged experimental results, [142][143][144][145][146][147][148][149][150][151][152][153][154][155][156][157][158][159][160] and for NaBr, the results for BG and VBM are within 0.3 eV of the averaged experimental results [144,148,151,154,157,158,[160][161][162][163], but the CBM deviates by ∼ 0.6 eV. This divergence is likely based on the inconsistencies in the setup of the experimental references and the low amount of data.…”

Section: Thermodynamics and Kineticssupporting

confidence: 65%

FandMcenters in alkali halides: A theoretical study applying self-consistent dielectric-dependent hybrid density functional theory

Häfner

Bredow

2020

Phys. Rev. B

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I thank all my colleagues at the Mulliken center and the Bredow workgroup for the cordial and inspiring working atmosphere. Foremost, my thanks go to Manuel Hochheim for inspiring the topic of this thesis, to Sebastian Ehlert and Hagen Neugebauer for all the interesting discussions throughout my studies and my doctorate, and to my office partner Benjamin Grimm for the insightful conversations. I also want to thank Michael Chernishov, Sakyo Ochi, and Julia-Christin Denke for the interesting discussions and exchange during their bachelor and master theses. Furthermore, I thank Claudia Kronz for the administrative support during my Ph.D. studies.I thank the Studienstiftung des deutschen Volkes for their financial and non-material support for my thesis, Dieter Meschede as my tutor at the Studienstiftung, as well as Vit Kortus and all participants of the 2022 writing workshop by the Studienstiftung for the fruitful exchange and encouraging atmosphere that helped me in writing this thesis. Moreover, I thank the Choralschola of St. Cyprian, the choir of the Collegium Musicum Bonn, the Kammerchor der Universität Bonn, and especially the Vokalensemble of the Collegium Musicum Bonn for providing a musical balance for my studies in Bonn and so many unforgettable concerts and experiences.Finally, I thank my family for their tremendous support over all the years, for always encouraging me and having my back.

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“…To assess the quality of our computational setup, we compare the calculated electronic properties to experimental values. − The absolute values of the calculated VBM and CBM are only given for the KCl(100) surface, as the vacuum reference is undefined in bulk calculations. Experimental electronic structure data for KCl obtained from an extensive literature search are provided in Table .…”

Section: Results and Discussionmentioning

confidence: 99%

Chemistry with F Centers: Reduction of Organic Molecules on the Defective Potassium Chloride(100) Surface

2020

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The local electronic structure and the resulting reactivity of crystalline surfaces are significantly influenced by the presence of defect centers. The most prominent type of point defects of alkaline-earth halides is the so-called F center, an isolated neutral halide vacancy where the remaining electron is localized at the defect site. In an earlier study [Chen, W.; Tegenkamp, C.; Pfnur, H.; Bredow, T., Phys. Rev. B, 2009, 79, p. 235419.], it has been demonstrated that the defect electron located in NaCl(100) surface F centers can be transferred to adsorbed salicylic acid. In this study, we extend this study to the KCl(100) surface and a wider variety of adsorbed organic molecules to reveal the general trends for this charge transfer. The adsorbed molecules comprise both aromatic annulenes and heteroaromatic systems as well as substituted hydrocarbons. As expected, the tendency toward charge transfer is in line with the molecular electron affinity (EA). However, even adsorbates with a negative EA up to −1.76 eV are reduced due to the strong electrostatic interaction with the defective surface. In particular, the lowest unoccupied orbitals of the adsorbed molecules are lowered near the F center so that electron transfer from the surface defect is facilitated. In some cases, partial electron transfer and mixing of molecular and defect orbitals are observed. In halogenated molecules like dichloromethane, 2,3,7,8tetrachlorodibenzodioxin, or chlorobenzene, halogen bond dissociation and a subsequent healing of the surface defect occur.

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Intrinsic Photoconductivity in the Alkali Halides

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Cited by 60 publications

References 18 publications

New Assignment of the Band Gap in the Alkali Bromides by Two-Photon Spectroscopy

New Assignment of the Band Gap in the Alkali Bromides by Two-Photon Spectroscopy

FandMcenters in alkali halides: A theoretical study applying self-consistent dielectric-dependent hybrid density functional theory

Chemistry with F Centers: Reduction of Organic Molecules on the Defective Potassium Chloride(100) Surface

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