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Volumn 112, Issue 10, 2008, Pages 3780-3784

Theoretical study of work function modification by organic molecule-derived linear nanostructure on H-silicon(100)-2 x 1

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; HYDROGEN; NONMETALS; PROBABILITY DENSITY FUNCTION; SEMICONDUCTING ORGANIC COMPOUNDS; SILICON; STYRENE; WORK FUNCTION;

EID: 44449121816     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp710065t     Document Type: Article
Times cited : (42)

References (38)
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    • Mönch, W. Semiconductor Surfaces and Interfaces, Springer Series in Surface Sciences, Vol. 26; Springer-Verlag: Berlin, 1995.
    • (1995) Springer Series in Surface Sciences , vol.26
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    • 0034612575 scopus 로고    scopus 로고
    • See, for example, reference 6 and a
    • See, for example, reference 6 and (a) Lopinski, G. P.; Wayner, D. D. M.; Wolkow, R. A. Nature 2000, 406, 48-51.
    • (2000) Nature , vol.406 , pp. 48-51
    • Lopinski, G.P.1    Wayner, D.D.M.2    Wolkow, R.A.3
  • 22
    • 33645504645 scopus 로고    scopus 로고
    • The optimized structures of MLs composed of 4-X-styrene molecules are such that the ring moieties of the molecules are not perpendicular to the surface (see, for example, Figure 5b of Pei, Y. and Ma, J. Langmuir 2006, 22, 3040-3048.). In all cases, the substitutent groups were oriented such that maximum conjugation with the ring system was achieved. Molecular and ML properties such as dipole moment and ionization potential are extremely sensitive to the orientation of the substituents. See, for example, Table 4 of reference 28.
    • The optimized structures of MLs composed of 4-X-styrene molecules are such that the ring moieties of the molecules are not perpendicular to the surface (see, for example, Figure 5b of Pei, Y. and Ma, J. Langmuir 2006, 22, 3040-3048.). In all cases, the substitutent groups were oriented such that maximum conjugation with the ring system was achieved. Molecular and ML properties such as dipole moment and ionization potential are extremely sensitive to the orientation of the substituents. See, for example, Table 4 of reference 28.
  • 29
    • 47249140250 scopus 로고    scopus 로고
    • These calculations utilized 2 x 2 unit cells containing two aimers in one dimer row
    • These calculations utilized 2 x 2 unit cells containing two aimers in one dimer row.
  • 32
    • 47249164233 scopus 로고    scopus 로고
    • It should be recognized that, in reality, ΔΦ will be a highly local potential change because line growth occurs in a less regular fashion that is implied by our model
    • It should be recognized that, in reality, ΔΦ will be a highly local potential change because line growth occurs in a less regular fashion that is implied by our model.
  • 33
    • 47249094836 scopus 로고    scopus 로고
    • This labeling is used for convenience. In actuality, the potential described here is actually that for the dihydrogen-terminated bottom portion of the silicon slab. However, as noted in the text, the work function of this surface was calculated to be within our convergence criterion of 0.1 eV of that for H-Si(100)-2 x 1
    • This labeling is used for convenience. In actuality, the potential described here is actually that for the dihydrogen-terminated "bottom" portion of the silicon slab. However, as noted in the text, the work function of this surface was calculated to be within our convergence criterion of 0.1 eV of that for H-Si(100)-2 x 1.
  • 34
    • 33646780261 scopus 로고    scopus 로고
    • Dipole calculations were performed on 4-X-benzyl species chemi-sorbed on Si(111) in the following: Natan, A, Zidon, Y, Shapira, Y, Kronik, L. Phys. Rev. B 2006, 73, 193310. These authors evaluated the dipole by integrating the electron density within a slab using μ z(z, ∫zzcell (z′, z)ρ(x, y, z′) dx dy dz′, where μz represents the dipole moment between the vacuum and the plane z. The quantity ρ(r̄) is the charge density and Zcell is the super cell size in the direction perpendicular to the surface. For some representative cases, we verified that the dipole moments we computed with eq 5 gave the same results as those obtained using the more general approach used by Natan et al
    • cell is the super cell size in the direction perpendicular to the surface. For some representative cases, we verified that the dipole moments we computed with eq 5 gave the same results as those obtained using the more general approach used by Natan et al.
  • 35
    • 47249147212 scopus 로고    scopus 로고
    • ML, the chemical species comprising these layers are para-substituted ethylbenzenes.
    • ML, the chemical species comprising these layers are para-substituted ethylbenzenes.
  • 38
    • 47249143600 scopus 로고    scopus 로고
    • Screening effects in intrinsic silicon, the case modeled in the present work, are expected to be smaller than in doped silicon
    • Screening effects in intrinsic silicon, the case modeled in the present work, are expected to be smaller than in doped silicon.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.