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Volumn 4, Issue 6, 2015, Pages

Behavior of σ3 Grain Boundaries in CuInSe2 and CuGaSe2 Photovoltaic Absorbers Revealed by First-Principles Hybrid Functional Calculations

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COPPER COMPOUNDS; ELECTRONIC STRUCTURE; ENERGY GAP; GALLIUM COMPOUNDS; GRAIN BOUNDARIES; INDIUM COMPOUNDS; PHOTOVOLTAIC EFFECTS; SOLAR CELLS;

EID: 84951048282     PISSN: None     EISSN: 23317019     Source Type: Journal    
DOI: 10.1103/PhysRevApplied.4.064005     Document Type: Article
Times cited : (18)

References (37)
  • 3
    • 4243481276 scopus 로고
    • Direct Measurement of Electron Emission from Defect States at Silicon Grain Boundaries
    • C. H. Seager, G. E. Pike, and D. S. Ginley, Direct Measurement of Electron Emission from Defect States at Silicon Grain Boundaries, Phys. Rev. Lett. 43, 532 (1979). PRLTAO 0031-9007 10.1103/PhysRevLett.43.532
    • (1979) Phys. Rev. Lett. , vol.43 , pp. 532
    • Seager, C.H.1    Pike, G.E.2    Ginley, D.S.3
  • 4
    • 67349258240 scopus 로고    scopus 로고
    • Grain boundaries in (Equation presented) thin-film solar cells
    • U. Rau, K. Taretto, and S. Siebentritt, Grain boundaries in (Equation presented) thin-film solar cells, Appl. Phys. A 96, 221 (2009). APAMFC 0947-8396 +
    • (2009) Appl. Phys. A , vol.96 , pp. 221
    • Rau, U.1    Taretto, K.2    Siebentritt, S.3
  • 5
    • 84857246196 scopus 로고    scopus 로고
    • Direct Insight into Grain Boundary Reconstruction in Polycrystalline (Equation presented) with Atomic Resolution
    • D. Abou-Ras, B. Schaffer, M. Schaffer, S. S. Schmidt, R. Caballero, and T. Unold, Direct Insight into Grain Boundary Reconstruction in Polycrystalline (Equation presented) with Atomic Resolution, Phys. Rev. Lett. 108, 075502 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.075502
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 075502
    • Abou-Ras, D.1    Schaffer, B.2    Schaffer, M.3    Schmidt, S.S.4    Caballero, R.5    Unold, T.6
  • 6
    • 33646786054 scopus 로고    scopus 로고
    • Grain-Boundary Physics in Polycrystalline (Equation presented) Revisited: Experiment and Theory
    • Y. Yan, R. Noufi, and M. M. Al-Jassim, Grain-Boundary Physics in Polycrystalline (Equation presented) Revisited: Experiment and Theory, Phys. Rev. Lett. 96, 205501 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.205501
    • (2006) Phys. Rev. Lett. , vol.96 , pp. 205501
    • Yan, Y.1    Noufi, R.2    Al-Jassim, M.M.3
  • 7
    • 20944436680 scopus 로고    scopus 로고
    • Direct observation of copper depletion and potential changes at copper indium gallium diselenide grain boundaries
    • M. J. Hetzer, Y. M. Strzhemechny, M. Gao, M. A. Contreras, A. Zunger, and L. J. Brillson, Direct observation of copper depletion and potential changes at copper indium gallium diselenide grain boundaries, Appl. Phys. Lett. 86, 162105 (2005). APPLAB 0003-6951 10.1063/1.1906331
    • (2005) Appl. Phys. Lett. , vol.86 , pp. 162105
    • Hetzer, M.J.1    Strzhemechny, Y.M.2    Gao, M.3    Contreras, M.A.4    Zunger, A.5    Brillson, L.J.6
  • 8
    • 33847720277 scopus 로고    scopus 로고
    • Grain boundary compositions in (Equation presented)
    • C. Lei, C. M. Li, A. Rockett, and I. M. Robertson, Grain boundary compositions in (Equation presented), J. Appl. Phys. 101, 024909 (2007). JAPIAU 0021-8979 10.1063/1.2426962
    • (2007) J. Appl. Phys. , vol.101 , pp. 024909
    • Lei, C.1    Li, C.M.2    Rockett, A.3    Robertson, I.M.4
  • 9
    • 36849080817 scopus 로고    scopus 로고
    • Electrically Benign Behavior of Grain Boundaries in Polycrystalline (Equation presented) Films
    • Y. Yan, C.-S. Jiang, R. Noufi, S.-H. Wei, H. R. Moutinho, and M. M. Al-Jassim, Electrically Benign Behavior of Grain Boundaries in Polycrystalline (Equation presented) Films, Phys. Rev. Lett. 99, 235504 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.235504
    • (2007) Phys. Rev. Lett. , vol.99 , pp. 235504
    • Yan, Y.1    Jiang, C.-S.2    Noufi, R.3    Wei, S.-H.4    Moutinho, H.R.5    Al-Jassim, M.M.6
  • 10
    • 81855169719 scopus 로고    scopus 로고
    • Structure and electronic properties of grain boundaries in earth-abundant photovoltaic absorber (Equation presented)
    • J. Li, D. B. Mitzi, and V. B. Vivek, Structure and electronic properties of grain boundaries in earth-abundant photovoltaic absorber (Equation presented), ACS Nano 5, 8613 (2011). ANCAC3 1936-0851 10.1021/nn203230g
    • (2011) ACS Nano , vol.5 , pp. 8613
    • Li, J.1    Mitzi, D.B.2    Vivek, V.B.3
  • 11
    • 84877963235 scopus 로고    scopus 로고
    • Defect segregation at grain boundary and its impact on photovoltaic performance of (Equation presented)
    • W.-J. Yin, Y. Wu, R. Noufi, M. Al-Jassim, and Y. Yan, Defect segregation at grain boundary and its impact on photovoltaic performance of (Equation presented), Appl. Phys. Lett. 102, 193905 (2013). APPLAB 0003-6951 10.1063/1.4804606
    • (2013) Appl. Phys. Lett. , vol.102 , pp. 193905
    • Yin, W.-J.1    Wu, Y.2    Noufi, R.3    Al-Jassim, M.4    Yan, Y.5
  • 12
    • 84901608526 scopus 로고    scopus 로고
    • Benefits of oxygen in (Equation presented) and (Equation presented) containing Se-rich grain boundaries
    • C. Feng, M. Luo, B. Li, D. Li, J. Nie, and H. Dong, Benefits of oxygen in (Equation presented) and (Equation presented) containing Se-rich grain boundaries, Phys. Lett. A 378, 1956 (2014). PYLAAG 0375-9601 10.1016/j.physleta.2014.03.057
    • (2014) Phys. Lett. A , vol.378 , pp. 1956
    • Feng, C.1    Luo, M.2    Li, B.3    Li, D.4    Nie, J.5    Dong, H.6
  • 13
    • 80555145198 scopus 로고    scopus 로고
    • Symmetry-dependence of electronic grain boundary properties in polycrystalline (Equation presented) thin films
    • R. Baier, D. Abou-Ras, T. Rissom, M. C. Lux-Steiner, and S. Sadewasser, Symmetry-dependence of electronic grain boundary properties in polycrystalline (Equation presented) thin films, Appl. Phys. Lett. 99, 172102 (2011). APPLAB 0003-6951 10.1063/1.3652915
    • (2011) Appl. Phys. Lett. , vol.99 , pp. 172102
    • Baier, R.1    Abou-Ras, D.2    Rissom, T.3    Lux-Steiner, M.C.4    Sadewasser, S.5
  • 16
    • 1042288990 scopus 로고    scopus 로고
    • Anomalous Grain Boundary Physics in Polycrystalline (Equation presented): The Existence of a Hole Barrier
    • C. Persson and A. Zunger, Anomalous Grain Boundary Physics in Polycrystalline (Equation presented): The Existence of a Hole Barrier, Phys. Rev. Lett. 91, 266401 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.266401
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 266401
    • Persson, C.1    Zunger, A.2
  • 17
    • 84880817568 scopus 로고    scopus 로고
    • Band offsets of (Equation presented) and (Equation presented) (110) interfaces: A hybrid density functional theory study
    • Y. Hinuma, F. Oba, Y. Kumagai, and I. Tanaka, Band offsets of (Equation presented) and (Equation presented) (110) interfaces: A hybrid density functional theory study, Phys. Rev. B 88, 035305 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.035305
    • (2013) Phys. Rev. B , vol.88 , pp. 035305
    • Hinuma, Y.1    Oba, F.2    Kumagai, Y.3    Tanaka, I.4
  • 18
    • 84879981550 scopus 로고    scopus 로고
    • Intrinsic point defects in (Equation presented) and (Equation presented) as seen via screened-exchange hybrid density functional theory
    • J. Pohl and K. Albe, Intrinsic point defects in (Equation presented) and (Equation presented) as seen via screened-exchange hybrid density functional theory, Phys. Rev. B 87, 245203 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.245203
    • (2013) Phys. Rev. B , vol.87 , pp. 245203
    • Pohl, J.1    Albe, K.2
  • 19
    • 75849121602 scopus 로고    scopus 로고
    • Strong Interplay between Structure and Electronic Properties in (Equation presented): A First-Principles Study
    • J. Vidal, S. Botti, P. Olsson, J.-F. M. C. Guillemoles, and L. Reining, Strong Interplay between Structure and Electronic Properties in (Equation presented): A First-Principles Study, Phys. Rev. Lett. 104, 056401 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.104.056401
    • (2010) Phys. Rev. Lett. , vol.104 , pp. 056401
    • Vidal, J.1    Botti, S.2    Olsson, P.3    Guillemoles, J.-F.M.C.4    Reining, L.5
  • 20
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003). JCPSA6 0021-9606 10.1063/1.1564060
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 21
    • 80053912640 scopus 로고    scopus 로고
    • Role of copper interstitials in (Equation presented): First-principles calculations
    • J. Pohl, A. Klein, and K. Albe, Role of copper interstitials in (Equation presented): First-principles calculations, Phys. Rev. B 84, 121201 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.121201
    • (2011) Phys. Rev. B , vol.84 , pp. 121201
    • Pohl, J.1    Klein, A.2    Albe, K.3
  • 22
    • 84871757434 scopus 로고    scopus 로고
    • Ionization potentials of (112) and ((Equation presented)) facet surfaces of (Equation presented) and (Equation presented)
    • Y. Hinuma, F. Oba, Y. Kumagai, and I. Tanaka, Ionization potentials of (112) and ((Equation presented)) facet surfaces of (Equation presented) and (Equation presented), Phys. Rev. B 86, 245433 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.245433
    • (2012) Phys. Rev. B , vol.86 , pp. 245433
    • Hinuma, Y.1    Oba, F.2    Kumagai, Y.3    Tanaka, I.4
  • 23
    • 0035106365 scopus 로고    scopus 로고
    • Optical functions and electronic structure of (Equation presented), (Equation presented), (Equation presented), and (Equation presented)
    • M. I. Alonso, K. Wakita, J. Pascual, M. Garriga, and N. Yamamoto, Optical functions and electronic structure of (Equation presented), (Equation presented), (Equation presented), and (Equation presented), Phys. Rev. B 63, 075203 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.63.075203
    • (2001) Phys. Rev. B , vol.63 , pp. 075203
    • Alonso, M.I.1    Wakita, K.2    Pascual, J.3    Garriga, M.4    Yamamoto, N.5
  • 24
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 25
    • 25744460922 scopus 로고
    • Projector augmented-wave method
    • P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 26
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 27
    • 21144467584 scopus 로고
    • Calculation of the Schottky barrier height at the (Equation presented) heterojunction: Effect of interfacial atomic relaxations
    • R. G. Dandrea and C. B. Duke, Calculation of the Schottky barrier height at the (Equation presented) heterojunction: Effect of interfacial atomic relaxations, J. Vac. Sci. Technol. A 11, 848 (1993). JVTAD6 0734-2101 10.1116/1.578316
    • (1993) J. Vac. Sci. Technol. A , vol.11 , pp. 848
    • Dandrea, R.G.1    Duke, C.B.2
  • 28
    • 78651286417 scopus 로고    scopus 로고
    • Defect levels through hybrid density functionals: Insights and applications
    • A. Alkauskas, P. Broqvist, and A. Pasquarello, Defect levels through hybrid density functionals: Insights and applications, Phys. Status Solidi (b) 248, 775 (2011). PSSBBD 0370-1972 10.1002/pssb.201046195
    • (2011) Phys. Status Solidi (B) , vol.248 , pp. 775
    • Alkauskas, A.1    Broqvist, P.2    Pasquarello, A.3
  • 29
    • 84867497252 scopus 로고    scopus 로고
    • First principles calculations of the band offset at (Equation presented) interfaces
    • N. R. D'Amico, G. Cantele, and D. Ninno, First principles calculations of the band offset at (Equation presented) interfaces, Appl. Phys. Lett. 101, 141606 (2012). APPLAB 0003-6951 10.1063/1.4757281
    • (2012) Appl. Phys. Lett. , vol.101 , pp. 141606
    • D'Amico, N.R.1    Cantele, G.2    Ninno, D.3
  • 30
    • 84863833798 scopus 로고    scopus 로고
    • Finite-size supercell correction schemes for charged defect calculations
    • H.-P. Komsa, T. T. Rantala, and A. Pasquarello, Finite-size supercell correction schemes for charged defect calculations, Phys. Rev. B 86, 045112 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.045112
    • (2012) Phys. Rev. B , vol.86 , pp. 045112
    • Komsa, H.-P.1    Rantala, T.T.2    Pasquarello, A.3
  • 31
    • 0035886235 scopus 로고    scopus 로고
    • Energetics and effects of planar defects in CdTe
    • Y. Yan, M. M. Al-Jassim, and T. Demuth, Energetics and effects of planar defects in CdTe, J. Appl. Phys. 90, 3952 (2001). JAPIAU 0021-8979 10.1063/1.1405138
    • (2001) J. Appl. Phys. , vol.90 , pp. 3952
    • Yan, Y.1    Al-Jassim, M.M.2    Demuth, T.3
  • 32
    • 0141633919 scopus 로고    scopus 로고
    • Structure and effects of double-positioning twin boundaries in CdTe
    • Y. Yan, M. M. Al-Jassim, and K. M. Jones, Structure and effects of double-positioning twin boundaries in CdTe, J. Appl. Phys. 94, 2976 (2003). JAPIAU 0021-8979 10.1063/1.1598641
    • (2003) J. Appl. Phys. , vol.94 , pp. 2976
    • Yan, Y.1    Al-Jassim, M.M.2    Jones, K.M.3
  • 33
    • 54249125333 scopus 로고    scopus 로고
    • Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries
    • L. Zhang, J. L. F. Da Silva, J. Li, Y. Yan, T. A. Gessert, and S.-H. Wei, Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries, Phys. Rev. Lett. 101, 155501 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.155501
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 155501
    • Zhang, L.1    Da Silva, J.L.F.2    Li, J.3    Yan, Y.4    Gessert, T.A.5    Wei, S.-H.6
  • 34
    • 77956539069 scopus 로고    scopus 로고
    • Direct Evidence for a Reduced Density of Deep Level Defects at Grain Boundaries of (Equation presented) Thin Films
    • H. Mönig, Y. Smith, R. Caballero, C. A. Kaufmann, I. Lauermann, M. C. Lux-Steiner, and S. Sadewasser, Direct Evidence for a Reduced Density of Deep Level Defects at Grain Boundaries of (Equation presented) Thin Films, Phys. Rev. Lett. 105, 116802 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.116802
    • (2010) Phys. Rev. Lett. , vol.105 , pp. 116802
    • Mönig, H.1    Smith, Y.2    Caballero, R.3    Kaufmann, C.A.4    Lauermann, I.5    Lux-Steiner, M.C.6    Sadewasser, S.7
  • 35
    • 27844475333 scopus 로고    scopus 로고
    • Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier
    • C. Persson and A. Zunger, Compositionally induced valence-band offset at the grain boundary of polycrystalline chalcopyrites creates a hole barrier, Appl. Phys. Lett. 87, 211904 (2005). APPLAB 0003-6951 10.1063/1.2132537
    • (2005) Appl. Phys. Lett. , vol.87 , pp. 211904
    • Persson, C.1    Zunger, A.2
  • 36
    • 29144449304 scopus 로고    scopus 로고
    • Grain-boundary recombination in (Equation presented) solar cells
    • M. Gloeckler, J. R. Sites, and W. K. Metzger, Grain-boundary recombination in (Equation presented) solar cells, J. Appl. Phys. 98, 113704 (2005). JAPIAU 0021-8979 10.1063/1.2133906
    • (2005) J. Appl. Phys. , vol.98 , pp. 113704
    • Gloeckler, M.1    Sites, J.R.2    Metzger, W.K.3


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