<i>Ab initio</i>Calculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors

Shi, Lin; Wang, Lin‐Wang

doi:10.1103/physrevlett.109.245501

Cited by 94 publications

(53 citation statements)

References 38 publications

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“…The choice or parameters leads to a converged vibrational spectrum of the × × 4 4 4 defect supercell. A similar procedure to construct the dynamical matrix was recently used for defects in GaN by Shi and Wang [60]. Partial HR factors are then determined from equations (5) and (7).…”

Section: Appendix B Calculations For Very Large Supercellsmentioning

confidence: 99%

First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres

et al. 2014

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In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy (NV) centres. The electronic structure of the defect is described using accurate firstprinciples methods based on hybrid functionals. We devise a computational methodology to determine the coupling between electrons and phonons during an optical transition in the dilute limit. As a result, our approach yields a smooth spectral function of electron-phonon coupling and includes both quasi-localized and bulk phonons on equal footings. The luminescence lineshape is determined via the generating function approach. We obtain a highly accurate description of the luminescence band, including all key parameters such as the Huang-Rhys factor, the Debye-Waller factor, and the frequency of the dominant phonon mode. More importantly, our work provides insight into the vibrational structure of NV centres, in particular the role of local modes and vibrational resonances. In particular, we find that the pronounced mode at 65 meV is a vibrational resonance, and we quantify localization properties of this mode. These excellent results for the benchmark diamond (NV) centre provide confidence that the procedure can be applied to other defects, including alternative systems that are being considered for applications in quantum information processing.

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Section: Appendix B Calculations For Very Large Supercellsmentioning

confidence: 99%

First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres

et al. 2014

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“…This is a donor with very deep levels and is expected to have a low formation energy in Zn-doped GaN. 25 However, the authors calculated the holecapture coefficient C pS to be only 5.6 × 10 −10 cm 3 s −1 , a value too small to explain the high efficiency of the nonradiative recombination in this material.…”

Section: A Parameters Of the Modelmentioning

confidence: 99%

“…The concentration of free electrons in region Ia can now be obtained from Eq. (10) with N + S = N S for p type as n ≈ G C nS N S (25) and with N + S = N A − N D for n type as…”

Section: A Low Excitation Intensitymentioning

confidence: 99%

Superlinear increase of photoluminescence with excitation intensity in Zn-doped GaN

et al. 2013

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Follow this and additional works at: http://scholarscompass.vcu.edu/phys_pubs Part of the Physics Commons Reshchikov, M.A., Olsen, A.J., Bishop, M.F., et al. Superlinear increase of photoluminescence with excitation intensity in Zn-doped GaN. Physical Review B, 88, 075204 (2013).We have observed a superlinear increase of photoluminescence (PL) intensity in a narrow range of excitation intensities for Zn-doped GaN. The characteristic intensity at which the abrupt increase occurs increases with increasing temperature. This is unlike the usual observations for defects in semiconductors in which the PL intensity increases linearly with excitation intensity, saturating at high intensity because defects become saturated with photogenerated charge carriers. The observed phenomenon is attributed to a redirection of electron and hole flow from nonradiative centers at low excitation intensity to a recombination path via the Zn Ga acceptor at high excitation intensity. This is the same explanation responsible for the abrupt thermal quenching of PL reported earlier [Reshchikov et al., Phys. Rev. B 84, 075212 (2011).]

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“…In general, if the defect level is close to the conduction band minimum (CBM), electrons can be more easily trapped, but it will be very difficult to trap holes. Similarly, holes can be easily trapped and electron trapping is difficult when the defect level is close to the valance band maximum (VBM) 6 . Consequently, the recombination process is determined by the slower trapping rate of the electron or hole.…”

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confidence: 99%

Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study

Yang

Shi

Wang

et al. 2016

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Non-radiative recombination plays an important role in the performance of optoelectronic semiconductor devices such as solar cells and light-emitting diodes. Most textbook examples assume that the recombination process occurs through a single defect level, where one electron and one hole are captured and recombined. Based on this simple picture, conventional wisdom is that only defect levels near the center of the bandgap can be effective recombination centers. Here, we present a new two-level recombination mechanism: first, one type of carrier is captured through a defect level forming a metastable state; then the local defect configuration rapidly changes to a stable state, where the other type of carrier is captured and recombined through another defect level. This novel mechanism is applied to the recombination center in CdTe. We show that this two-level process can significantly increase the recombination rate (by three orders of magnitude) in agreement with experiments. We expect that this two-level recombination process can exist in a wide range of semiconductors, so its effect should be carefully examined in characterizing optoelectronic materials.

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Ab initioCalculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors

Cited by 94 publications

References 38 publications

First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres

First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres

Superlinear increase of photoluminescence with excitation intensity in Zn-doped GaN

Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study

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