메뉴 건너뛰기




Volumn 82, Issue 23, 2010, Pages

Model relation between the energy-band edge and the Fermi level of the nondegenerate semiconductor TiO2: Application to electrochemistry

Author keywords

[No Author keywords available]

Indexed keywords


EID: 78650849761     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.235109     Document Type: Article
Times cited : (13)

References (74)
  • 3
    • 0014441665 scopus 로고
    • 10.1080/00018736900101267
    • I. G. Austin and N. F. Mott, Adv. Phys. 18, 41 (1969). 10.1080/00018736900101267
    • (1969) Adv. Phys. , vol.18 , pp. 41
    • Austin, I.G.1    Mott, N.F.2
  • 8
    • 0000932581 scopus 로고    scopus 로고
    • in edited by G. L. Trigg (Wiley-VCH, Weinheim
    • J. T. Devreese, in Encyclopedia of Applied Physics, edited by, G. L. Trigg, (Wiley-VCH, Weinheim, 1996), Vol. 14, p. 383
    • (1996) Encyclopedia of Applied Physics , vol.14 , pp. 383
    • Devreese, J.T.1
  • 10
  • 13
    • 35949006329 scopus 로고
    • 10.1103/PhysRevB.48.13691
    • D. Emin, Phys. Rev. B 48, 13691 (1993). 10.1103/PhysRevB.48.13691
    • (1993) Phys. Rev. B , vol.48 , pp. 13691
    • Emin, D.1
  • 14
    • 78650848994 scopus 로고
    • in edited by J. R. Bolton (Academic, New York
    • H. Gerischer, in Solar Power and Fuels, edited by, J. R. Bolton, (Academic, New York, 1977)
    • (1977) Solar Power and Fuels
    • Gerischer, H.1
  • 20
    • 0035891138 scopus 로고    scopus 로고
    • 10.1038/35104607
    • M. Grätzel, Nature (London) 414, 338 (2001). 10.1038/35104607
    • (2001) Nature (London) , vol.414 , pp. 338
    • Grätzel, M.1
  • 21
    • 34347325166 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.75.195212;
    • N. A. Deskins and M. Dupuis, Phys. Rev. B 75, 195212 (2007) 10.1103/PhysRevB.75.195212
    • (2007) Phys. Rev. B , vol.75 , pp. 195212
    • Deskins, N.A.1    Dupuis, M.2
  • 28
    • 34748903608 scopus 로고    scopus 로고
    • 10.1016/j.chemphys.2007.05.023
    • G. Li and K. A. Gray, Chem. Phys. 339, 173 (2007). 10.1016/j.chemphys. 2007.05.023
    • (2007) Chem. Phys. , vol.339 , pp. 173
    • Li, G.1    Gray, K.A.2
  • 33
    • 0000233305 scopus 로고
    • 10.1103/PhysRevLett.36.323
    • D. Emin and T. Holstein, Phys. Rev. Lett. 36, 323 (1976). 10.1103/PhysRevLett.36.323
    • (1976) Phys. Rev. Lett. , vol.36 , pp. 323
    • Emin, D.1    Holstein, T.2
  • 35
    • 0034921439 scopus 로고    scopus 로고
    • 10.1146/annurev.physchem.52.1.193;
    • A. J. Nozik, Annu. Rev. Phys. Chem. 52, 193 (2001) 10.1146/annurev. physchem.52.1.193
    • (2001) Annu. Rev. Phys. Chem. , vol.52 , pp. 193
    • Nozik, A.J.1
  • 37
    • 33847169964 scopus 로고    scopus 로고
    • in edited by H. Misawa and S. Juodkazis (Wiley-VCH, Weinheim
    • R. F. Haglund, Jr., in 3D Laser Microfabrication, edited by, H. Misawa, and, S. Juodkazis, (Wiley-VCH, Weinheim, 2006).
    • (2006) 3D Laser Microfabrication
    • Haglund, Jr.R.F.1
  • 38
    • 12344293022 scopus 로고
    • 10.1016/0003-4916(59)90003-X;
    • T. Holstein, Ann. Phys. (N.Y.) 8, 343 (1959) 10.1016/0003-4916(59)90003-X
    • (1959) Ann. Phys. (N.Y.) , vol.8 , pp. 343
    • Holstein, T.1
  • 39
    • 0347992446 scopus 로고
    • 10.1088/0022-3719/10/17/022;
    • N. F. Mott and A. M. Stoneham, J. Phys. C 10, 3391 (1977) 10.1088/0022-3719/10/17/022
    • (1977) J. Phys. C , vol.10 , pp. 3391
    • Mott, N.F.1    Stoneham, A.M.2
  • 41
    • 36149005518 scopus 로고
    • C, 10.1103/PhysRev.130.1381
    • C, D. M. Eagles, Phys. Rev. B 130, 1381 (1963). 10.1103/PhysRev.130.1381
    • (1963) Phys. Rev. B , vol.130 , pp. 1381
    • Eagles, D.M.1
  • 44
    • 78650837483 scopus 로고    scopus 로고
    • dis for rutile does not qualitatively alter the relative energy-level positions between rutile and anatase or dye N719.
    • dis for rutile does not qualitatively alter the relative energy-level positions between rutile and anatase or dye N719.
  • 47
    • 21244493121 scopus 로고    scopus 로고
    • 10.1146/annurev.physchem.56.092503.141142;
    • D. F. Watson and G. J. Meyer, Annu. Rev. Phys. Chem. 56, 119 (2005) 10.1146/annurev.physchem.56.092503.141142
    • (2005) Annu. Rev. Phys. Chem. , vol.56 , pp. 119
    • Watson, D.F.1    Meyer, G.J.2
  • 48
    • 34249933172 scopus 로고    scopus 로고
    • 10.1146/annurev.physchem.58.052306.144054
    • W. R. Duncan and O. V. Prezhdo, Annu. Rev. Phys. Chem. 58, 143 (2007). 10.1146/annurev.physchem.58.052306.144054
    • (2007) Annu. Rev. Phys. Chem. , vol.58 , pp. 143
    • Duncan, W.R.1    Prezhdo, O.V.2
  • 50
    • 70349472607 scopus 로고    scopus 로고
    • Even if nuclei are allowed to relax, standard DFT is known incapable of modeling small polarons in real materials. Beyond DFT methods, e.g., DFT+U and hybrid DFT, have recently been employed to model small polarons, Ref.;, 10.1103/PhysRevB.80.085202;
    • Even if nuclei are allowed to relax, standard DFT is known incapable of modeling small polarons in real materials. Beyond DFT methods, e.g., DFT + U and hybrid DFT, have recently been employed to model small polarons, Ref.; S. Lany and A. Zunger, Phys. Rev. B 80, 085202 (2009) 10.1103/PhysRevB.80.085202
    • (2009) Phys. Rev. B , vol.80 , pp. 085202
    • Lany, S.1    Zunger, A.2
  • 53
    • 78650823511 scopus 로고    scopus 로고
    • in particular, DFT+U calculations predict that anatase and rutile have similar localized "small-polaron" states within the band gap (Ref.). However, according to experimental data in the literature, we can safely say that anatase does not have any fingerprints of small polarons. Therefore, there must be something wrong with DFT+U calculations in modeling small polarons, and DFT+U calculations cannot tell the dramatic difference between anatase and rutile. Based on comparative calculations, we will show in our forthcoming paper why beyond DFT methods fail in modeling small polarons, (unpublished).
    • in particular, DFT + U calculations predict that anatase and rutile have similar localized "small-polaron" states within the band gap (Ref.). However, according to experimental data in the literature, we can safely say that anatase does not have any fingerprints of small polarons. Therefore, there must be something wrong with DFT + U calculations in modeling small polarons, and DFT + U calculations cannot tell the dramatic difference between anatase and rutile. Based on comparative calculations, we will show in our forthcoming paper why beyond DFT methods fail in modeling small polarons, G.-L. Li, H. Jiang, and W.-X. Li (unpublished).
    • Li, G.-L.1    Jiang, H.2    Li, W.-X.3
  • 56
    • 78650806917 scopus 로고    scopus 로고
    • Strictly speaking, the effective mass m⊃□ is a tensor. For either anatase or rutile, the anisotropic m⊃□ has two independent components m□ □ ( m⊃□ in the c direction) and m□ which are comparable in magnitude.
    • Strictly speaking, the effective mass m ⊃□ is a tensor. For either anatase or rutile, the anisotropic m ⊃□ has two independent components m□ □ (m ⊃□ in the c direction) and m□ which are comparable in magnitude.
  • 60
    • 0001212477 scopus 로고
    • 10.1103/PhysRevB.28.2962
    • F. Gervais and W. Kress, Phys. Rev. B 28, 2962 (1983). 10.1103/PhysRevB.28.2962
    • (1983) Phys. Rev. B , vol.28 , pp. 2962
    • Gervais, F.1    Kress, W.2
  • 62
  • 63
    • 0019010849 scopus 로고
    • 10.1143/JPSJ.48.1661;
    • T. Ohsaka, J. Phys. Soc. Jpn. 48, 1661 (1980) 10.1143/JPSJ.48.1661
    • (1980) J. Phys. Soc. Jpn. , vol.48 , pp. 1661
    • Ohsaka, T.1
  • 68
    • 0001450692 scopus 로고
    • 10.1088/0034-4885/31/1/303
    • R. A. Cowley, Rep. Prog. Phys. 31, 123 (1968). 10.1088/0034-4885/31/1/303
    • (1968) Rep. Prog. Phys. , vol.31 , pp. 123
    • Cowley, R.A.1
  • 73
    • 0003417617 scopus 로고    scopus 로고
    • We calculate the zero-temperature valence electron densities of anatase and rutile using the full-potential linearized augmented plane-wave method within the Perdew-Burke-Ernzerhof (PBE) generalized-gradient approximation for the exchange-correlation energy via the DFT code WIEN2K, Techn. Universität Wien, Austria
    • We calculate the zero-temperature valence electron densities of anatase and rutile using the full-potential linearized augmented plane-wave method within the Perdew-Burke-Ernzerhof (PBE) generalized-gradient approximation for the exchange-correlation energy via the DFT code WIEN2K, P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k: An Augmented PlaneWave + Local Orbitals Program for Calculating Crystal Properties (Techn. Universität Wien, Austria, 2009)
    • (2009) WIEN2k: An Augmented PlaneWave + Local Orbitals Program for Calculating Crystal Properties
    • Blaha, P.1    Schwarz, K.2    Madsen, G.K.H.3    Kvasnicka, D.4    Luitz, J.5
  • 74
    • 84896862480 scopus 로고
    • max =7.0. And self-consistent calculations are carried out on a 126 (280) k -point mesh for anatase (rutile) in the irreducible Brillouin zone.
    • the experimental lattice parameters of anatase and rutile, C. J. Howard, T. M. Sabine, and F. Dickson, Acta Crystallogr., Sect. B: Struct. Sci. 47, 462 (1991) 10.1107/S010876819100335X
    • (1991) Acta Crystallogr., Sect. B: Struct. Sci. , vol.47 , pp. 462
    • Howard, C.J.1    Sabine, T.M.2    Dickson, F.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.