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Defect levels in d-electron containing systems: comparative study of CdTe using LDA and LDA + U

Yuan Yin 1, 2, , , Yu Wang 1, , Guangde Chen 2, and Yelong Wu 2,

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Abstract: The defect properties in d-electron containing materials will be strongly influenced by the non-negligible on-site Coulomb interactions. However, this has been omitted in the current widely adopted standard first-principles calculations, such as LDA, leading to a large deviation of calculated results. Therefore, as a comparative case study, in this paper the defects of CdTe are investigated by first-principles calculations including standard LDA and LDA + U, and we find that LDA + U gives more accurate formation energies of the neutral point defects than the standard LDA. The same trend can be found in transition energies of the charged state defects as well. These comparative analyses show that LDA + U gives better results for the defects of CdTe than the standard LDA and requires less computing resource than LAPW, indicating it should have huge potential to model supercells with large number of atoms and strong electron interactions. Moreover, a new anion interstitial defect structure is found to be more stable than the well-known tetrahedron central anion interstitial defect structure ${\rm{Te}}_i^a$.

Key words: defectsLDALDA + Uformation energytransition energyfirst-principles

Abstract: The defect properties in d-electron containing materials will be strongly influenced by the non-negligible on-site Coulomb interactions. However, this has been omitted in the current widely adopted standard first-principles calculations, such as LDA, leading to a large deviation of calculated results. Therefore, as a comparative case study, in this paper the defects of CdTe are investigated by first-principles calculations including standard LDA and LDA + U, and we find that LDA + U gives more accurate formation energies of the neutral point defects than the standard LDA. The same trend can be found in transition energies of the charged state defects as well. These comparative analyses show that LDA + U gives better results for the defects of CdTe than the standard LDA and requires less computing resource than LAPW, indicating it should have huge potential to model supercells with large number of atoms and strong electron interactions. Moreover, a new anion interstitial defect structure is found to be more stable than the well-known tetrahedron central anion interstitial defect structure ${\rm{Te}}_i^a$.

Key words: defectsLDALDA + Uformation energytransition energyfirst-principles



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Tsukazaki A O A, Onuma T, Ohtani M, et al. Repeated temperature modulation epitaxy for p-type doping and light-emitting diode based on ZnO. Nat Mater, 2005, 4, 42

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Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev, 1965, 140, A1133

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Joseph M, Tabata H, Kawai T. p-type electrical conduction in ZnO thin films by Ga and N codoping. Jpn J Appl Phys, 1999, 38, 1205

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Miller A. Landolt-bornstein: numerical data and functional relationships in science and technology. Optica Acta, 1982, 32, 507

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Anisimov V I, Zaanen J, Andersen O K. Band theory and mott insulators: Hubbard U instead of stoner I. Phy Rev B, 1991, 44, 943

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Hubbard J. Electron correlations in narrow energy bands. Proceedings of the Royal Society of London, 1963, 276, 238

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Dudarev S L, Botton G A, Savrasov S Y, et al. Electronic structure and elastic properties of strongly correlated metal oxides from first principles: LSDA + U, SIC-LSDA and EELS study of UO2 and NiO. Phys Stat Sol (a), 1998, 166, 429

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Berding M A. Native defects in CdTe. Phy Rev B, 1999, 60, 8943

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Stampfl C, Van de Walle C G. Theoretical investigation of native defects, impurities, and complexes in aluminum nitride. Phy Rev B, 2002, 65, 155212

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Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B, 1990, 41, 7892

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Kresse G. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phy Rev B, 1996, 54, 11169

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Kresse G. Joubert D From ultrasoft pseudopotentials to the projector augmented-wave method. Phy Rev B, 1999, 59, 1758

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Wei S H. Overcoming the doping bottleneck in semiconductors. Comput Mater Sci, 2004, 30, 337

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Yan Y F, Wei S H. Doping asymmetry in wide-bandgap semiconductors: Origins and solutions. Phys Stst Sol (b), 2008, 245, 641

[32]

Wu Y, Chen G, Zhu Y, et al. LDA + U/GGA + U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter. Comput Mater Sci, 2014, 98, 18

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Lany S, Zunger A. Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors. Phy Rev B, 2005, 72, 035215

[34]

Yin Y, Chen G, Ye H, et al. A novel anion interstitial defect structure in zinc-blende materials: A first-principles study. Europhys Lett, 2016, 114, 36001

[1]

Neumark G F. Defects in wide band gap II-VI crystals. Mater Sci Eng, 1997, 21, 1

[2]

Koizumi S. Ultraviolet emission from a diamond pn junction. Science, 2001, 292, 1899

[3]

Isberg J, Hammersberg J, Johansson E, et al. High carrier mobility in single-crystal plasma-deposited diamond. Science, 2002, 297, 1670

[4]

Teukam Z, Chevallier J, Saguy C, et al. Shallow donors with high n-type electrical conductivity in homoepitaxial deuterated boron-doped diamond layers. Nat Mater, 2003, 2, 482

[5]

Chevallier J, Teukam Z, Saguy C, et al. Shallow donor induced n-type conductivity in deuterated boron-doped diamond. Phys Stat Sol (a), 2004, 201, 2444

[6]

Takeuchi T, Takeuchi H, Sota S, et al. Optical properties of strained AlGaN and GaInN on GaN. Jpn J Appl Phys, 1997, 36, 5393

[7]

Nakamura S, Mukai T, Senoh M. Candela-class high-brightness InGaN/AlGaN double-heterostructure blue-light-emitting diodes. Appl Phys Lett, 1994, 64, 1687

[8]

Huang MH. Room-temperature ultraviolet nanowire nanolasers. Science, 2001, 292, 1897

[9]

Wei S H, Zhang S B. Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe. Phy Rev B, 2002, 66, 5211

[10]

Look D C, Claflin B, Alivov Y I, et al. The future of ZnO light emitters. phys stat sol (a), 2004, 201, 2203

[11]

Tsukazaki A O A, Onuma T, Ohtani M, et al. Repeated temperature modulation epitaxy for p-type doping and light-emitting diode based on ZnO. Nat Mater, 2005, 4, 42

[12]

Tsukazaki M K A, Ohtomo A, Onuma T, et al. Blue light-emitting diode based on ZnO. Jpn J Appl Phys, 2005, 44, 643

[13]

Taniyasu M K Y, Makimoto T. An aluminium nitride light-emitting diode with a wavelength of 210 nanometres. Nature, 2006, 441, 325

[14]

Dhere RG. Study of the CdS/CdTe interface and its relevance to solar cell properties: University of Colorado, 1997

[15]

Lyahovitskaya V, Chernyak L, Greenberg J, et al. n- and p-type post-growth self-doping of CdTe single crystals. J Cryst Growth, 2000, 214, 1155

[16]

Wei SH, Krakauer H. Local-density-functional calculation of the pressure-induced metallization of BaSe and BaTe. Phy Rev Lett, 1985, 55, 1200

[17]

Singh D J, Nordstrom L. Planewaves, pseudopotentials and the LAPW method. Boston: Kluwer, 1994

[18]

Roy D P. S-wave K-N scattering by the ND method. Phys Rev, 1964, 136, B804

[19]

Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev, 1965, 140, A1133

[20]

Joseph M, Tabata H, Kawai T. p-type electrical conduction in ZnO thin films by Ga and N codoping. Jpn J Appl Phys, 1999, 38, 1205

[21]

Miller A. Landolt-bornstein: numerical data and functional relationships in science and technology. Optica Acta, 1982, 32, 507

[22]

Anisimov V I, Zaanen J, Andersen O K. Band theory and mott insulators: Hubbard U instead of stoner I. Phy Rev B, 1991, 44, 943

[23]

Hubbard J. Electron correlations in narrow energy bands. Proceedings of the Royal Society of London, 1963, 276, 238

[24]

Dudarev S L, Botton G A, Savrasov S Y, et al. Electronic structure and elastic properties of strongly correlated metal oxides from first principles: LSDA + U, SIC-LSDA and EELS study of UO2 and NiO. Phys Stat Sol (a), 1998, 166, 429

[25]

Berding M A. Native defects in CdTe. Phy Rev B, 1999, 60, 8943

[26]

Stampfl C, Van de Walle C G. Theoretical investigation of native defects, impurities, and complexes in aluminum nitride. Phy Rev B, 2002, 65, 155212

[27]

Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B, 1990, 41, 7892

[28]

Kresse G. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phy Rev B, 1996, 54, 11169

[29]

Kresse G. Joubert D From ultrasoft pseudopotentials to the projector augmented-wave method. Phy Rev B, 1999, 59, 1758

[30]

Wei S H. Overcoming the doping bottleneck in semiconductors. Comput Mater Sci, 2004, 30, 337

[31]

Yan Y F, Wei S H. Doping asymmetry in wide-bandgap semiconductors: Origins and solutions. Phys Stst Sol (b), 2008, 245, 641

[32]

Wu Y, Chen G, Zhu Y, et al. LDA + U/GGA + U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter. Comput Mater Sci, 2014, 98, 18

[33]

Lany S, Zunger A. Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors. Phy Rev B, 2005, 72, 035215

[34]

Yin Y, Chen G, Ye H, et al. A novel anion interstitial defect structure in zinc-blende materials: A first-principles study. Europhys Lett, 2016, 114, 36001

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Manuscript received: 15 December 2019 Manuscript revised: 01 January 2020 Online: Accepted Manuscript: 03 March 2020 Uncorrected proof: 05 March 2020

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