Clustering of N impurities in ZnO

Furthmüller, J.; Hachenberg, F.; Schleife, André; Rogers, D. J.; Téherani, F. Hosseini; Bechstedt, F.

doi:10.1063/1.3675867

Cited by 18 publications

(2 citation statements)

References 20 publications

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“…DFT-1/2 has also been used to calculate the electronic structures for N dopant in rutile TiO 2 [288], Mn impurity in Si [289], N impurities in ZnO [290], defects in III-V semiconductors [291], dopants in III-V semiconductors [292], oxygen vacancies in In 2 O 3 [293], defect levels in silicon nitride [294], Zn vacancy in 2D ZnSe [295], and defects in ZnGa 2 O 4 [296].…”

Section: Defect Calculationsmentioning

confidence: 99%

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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It is known that the Kohn-Sham eigenvalues do not characterize experimental excitation energies directly, and the band gap of a semiconductor is typically underestimated by local density approximation (LDA) of density functional theory (DFT). An embarrassing situation is that one usually uses LDA+U for strongly correlated materials with rectified band gaps, but for non-strongly-correlated semiconductors one has to resort to expensive methods like hybrid functionals or GW. In spite of the state-of-the-art meta-GGA functionals like TB09 and SCAN, methods with LDA-level complexity to rectify the semiconductor band gaps are in high demand. DFT-1/2 stands as a feasible approach and has been more widely used in recent years. In this work we give a detailed derivation of the Slater half occupation technique, and review the assumptions made by DFT-1/2 in semiconductor band structure calculations. In particular, the self-energy potential approach is verified through mathematical derivations. The aims, features and principles of shell DFT-1/2 for covalent semiconductors are also accounted for in great detail. Other developments of DFT-1/2 including conduction band correction, DFT+A-1/2, empirical formula for the self-energy potential cutoff radius, etc., are further reviewed. The relations of DFT-1/2 to hybrid functional, sX-LDA, GW, self-interaction correction, scissor’s operator as well as DFT+U are explained. Applications, issues and limitations of DFT-1/2 are comprehensively included in this review.

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Section: Defect Calculationsmentioning

confidence: 99%

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Mao

Yan

Xue

et al. 2022

J. Phys.: Condens. Matter

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“…Originally, N on the oxygen site (N O ) was thought to be a promising candidate for * Electronic address: sung.sakong@uni-due.de achieving p-type doping in ZnO [3], but there is growing evidence at present that, in fact, it acts as a deep level. This change of view was promoted both by experimental evidence [1] and by calculations using hybrid functionals [4,5] and using Slater transition state method [6], which yield a deep charge transfer level ε(0/−), in contrast to more traditional DFT calculations within the generalized gradient approximation (GGA) that indicated a level 0.3-0.4 eV above the valence band [4,6]. As shown in a comparative study by Ágoston and Albe [7], while hybrid functionals seem to remedy many of the problems of conventional DFT calculations of wide-gap semiconductors (in particular, they give values of the band gap close to the experimental ones), there are still open issues: One question concerns the fraction of exact exchange to be mixed in, taking into account that not only the position of the charge transfer level, but also the formation energy of the impurity from atomic or molecular sources should be reproduced correctly.…”

Section: Introductionmentioning

confidence: 99%

Comparison of density functionals for nitrogen impurities in ZnO

Sakong

Gutjahr

Kratzer

2013

The Journal of Chemical Physics

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Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge transfer level of impurities in the wide-gap semiconductor ZnO. While the generalized gradient approximation fails to describe the electronic structure of the N impurity in ZnO correctly, methods that widen the band gap of ZnO by introducing additional non-local potentials yield the formation energy and charge transfer level of the impurity in reasonable agreement with hybrid functional calculations. Summarizing the results obtained with different methods, we corroborate earlier findings that the formation of substitutional N impurities at the oxygen site in ZnO from N atoms is most likely slightly endothermic under oxygen-rich preparation conditions, and introduces a deep level more than 1 eV above the valence band edge of ZnO. Moreover, the comparison of methods elucidates subtle differences in the predicted electronic structure, e.g., concerning the orientation of unoccupied orbitals in the crystal field and the stability of the charged triplet state of the N impurity. Further experimental or theoretical analysis of these features could provide useful tests for validating the performance of DFT methods in their application to defects in wide-gap materials.

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Investigation on the formation mechanism of p-type ZnO:In-N thin films: experiment and theory

Qin

Zhang

et al. 2019

J Mater Sci: Mater Electron

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Clustering of N impurities in ZnO

Cited by 18 publications

References 20 publications

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity

Comparison of density functionals for nitrogen impurities in ZnO

Investigation on the formation mechanism of p-type ZnO:In-N thin films: experiment and theory

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