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Volumn 81, Issue 1, 2002, Pages 73-75

N-type doping of oxides by hydrogen

Author keywords

[No Author keywords available]

Indexed keywords

CONDUCTION-BAND MINIMUM; DEEP DONOR; DEEP IMPURITIES; FIRST-PRINCIPLES; HYDROGEN FORMS; INTERSTITIAL HYDROGEN; N-TYPE DOPING; PINNING LEVEL; SHALLOW DONORS; TIO; TOTAL-ENERGY CALCULATIONS; ZNO;

EID: 67649937526     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1482783     Document Type: Article
Times cited : (291)

References (32)
  • 5
  • 8
    • 0037017949 scopus 로고    scopus 로고
    • 2 were the same as in a previous publication [ and, ]; prl PRLTAO 0031-9007
    • 2 were the same as in a previous publication [ Ç. Kiliç and A. Zunger, Phys. Rev. Lett. 88, 095501 (2002)]; prl PRLTAO 0031-9007
    • (2002) Phys. Rev. Lett. , vol.88 , pp. 95501
    • Kiliç, Ç.1    Zunger, A.2
  • 9
    • 85006865705 scopus 로고    scopus 로고
    • For CdO and MgO, we used cubic supercells consisting of 64 atoms, formed by eight primitive unitcells of rocksalt structure
    • For CdO and MgO, we used cubic supercells consisting of 64 atoms, formed by eight primitive unitcells of rocksalt structure.
  • 10
    • 20544463457 scopus 로고
    • 1) atoms were modeled using ultrasoft pseudopotentials [, ]. prb PRBMDO 0163-1829
    • 1) atoms were modeled using ultrasoft pseudopotentials [ D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)]. prb PRBMDO 0163-1829
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 11
    • 85006879495 scopus 로고    scopus 로고
    • The plane wave basis sets were determined by imposing a kinetic energy cutoff of 396 eV
    • The plane wave basis sets were determined by imposing a kinetic energy cutoff of 396 eV.
  • 12
    • 1842816907 scopus 로고
    • The Brillouin zone of the supercells was sampled by a 2×2×2 k-point mesh generated according to Monkhorst-Pack scheme [ and, ]. prq PLRBAQ 0556-2805
    • The Brillouin zone of the supercells was sampled by a 2×2×2 k-point mesh generated according to Monkhorst-Pack scheme [ H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976)]. prq PLRBAQ 0556-2805
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.J.1    Pack, J.D.2
  • 13
    • 0001671054 scopus 로고
    • −5) where L is the supercell size [ and, ]. prb PRBMDO 0163-1829
    • −5) where L is the supercell size [ G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995)]. prb PRBMDO 0163-1829
    • (1995) Phys. Rev. B , vol.51 , pp. 4014
    • Makov, G.1    Payne, M.C.2
  • 14
    • 0015735783 scopus 로고
    • 2 (rutile) are 5.2, 1.2, and 1.2, respectively, compared to measured values of 7.8 eV for MgO [, and, ]; ssc SSCOA4 0038-1098
    • 2 (rutile) are 5.2, 1.2, and 1.2, respectively, compared to measured values of 7.8 eV for MgO [ R. C. Whited, C. J. Flaten, and W. C. Walker, Solid State Commun. 13, 1903 (1973)]; ssc SSCOA4 0038-1098
    • (1973) Solid State Commun. , vol.13 , pp. 1903
    • Whited, R.C.1    Flaten, C.J.2    Walker, W.C.3
  • 17
    • 0000553258 scopus 로고
    • The calculated (indirect) band gaof CdO is-0.4 compared to measured value of 0.8 eV [, prq PLRBAQ 0556-2805
    • The calculated (indirect) band gap of CdO is-0.4 compared to measured value of 0.8 eV [ F. P. Koffyberg, Phys. Rev. B 13, 4470 (1976). prq PLRBAQ 0556-2805
    • (1976) Phys. Rev. B , vol.13 , pp. 4470
    • Koffyberg, F.P.1
  • 19
    • 0005782320 scopus 로고
    • Following earlier theoretical work [ and,; jpc JPSOAW 0022-3719
    • Following earlier theoretical work [ P. A. Sterne and J. C. Inkson, J. Phys. C 17, 1497 (1984); jpc JPSOAW 0022-3719
    • (1984) J. Phys. C , vol.17 , pp. 1497
    • Sterne, P.A.1    Inkson, J.C.2
  • 21
    • 85006940978 scopus 로고    scopus 로고
    • 1/3(r)+C for valence electrons, where ρ(r) denotes the charge density. We determine the constant λ by adjusting the calculated band gato the experimental value, and C by assuming that the LDA total energy of the ideal solid is unaltered. The formation energies are corrected by adding the shift in CBM to the total energy if the electrons occupying states derived from hydrogen are relaxed to the CBM. An interpolation between VBM and CBM shifts is made for the gastates
    • 1/3(r)+C for valence electrons, where ρ(r) denotes the charge density. We determine the constant λ by adjusting the calculated band gap to the experimental value, and C by assuming that the LDA total energy of the ideal solid is unaltered. The formation energies are corrected by adding the shift in CBM to the total energy if the electrons occupying states derived from hydrogen are relaxed to the CBM. An interpolation between VBM and CBM shifts is made for the gap states.
  • 25
    • 0022933598 scopus 로고
    • edited by F. Seitz, D. Turnbull, and H. Ehrenreich (Academic, New York)
    • A. Zunger, in Solid State Physics, edited by F. Seitz, D. Turnbull, and H. Ehrenreich (Academic, New York, 1986), Vol. 39, p. 275.
    • (1986) Solid State Physics , vol.39 , pp. 275
    • Zunger, A.1
  • 29
    • 0000298050 scopus 로고
    • edited by J. O'M. Bockris, B. E. Conway, and R. E. White (Plenum, New York)
    • W. Schmickler and J. W. Schultze, in Modern Aspects of Electrochemistry, edited by J. O'M. Bockris, B. E. Conway, and R. E. White (Plenum, New York, 1986), No. 17, p. 357.
    • (1986) Modern Aspects of Electrochemistry , Issue.17 , pp. 357
    • Schmickler, W.1    Schultze, J.W.2
  • 30
    • 85006838240 scopus 로고    scopus 로고
    • CBM-0.14eV, i.e. below the CBM. We think this difference could arise from the formation of a bound state following the relaxation of electrons released by H donor into the CBM. The binding energy reflects the screened, long-range Coulomb interaction that is absent in our relatively small supercell calculations
    • CBM-0.14eV, i.e. below the CBM. We think this difference could arise from the formation of a bound state following the relaxation of electrons released by H donor into the CBM. The binding energy reflects the screened, long-range Coulomb interaction that is absent in our relatively small supercell calculations.


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