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Volumn 85, Issue 16, 2012, Pages

2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response

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EID: 84860280489     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.165202     Document Type: Article
Times cited : (12)

References (49)
  • 1
    • 0032516988 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.81.2312
    • M. Rohlfing and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.2312 81, 2312 (1998).
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 2312
    • Rohlfing, M.1    Louie, S.G.2
  • 3
    • 0034322150 scopus 로고    scopus 로고
    • IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<807::AID-QUA28>3.0. CO;2-F
    • M. Rohlfing, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097- 461X(2000)80:4/5<807::AID-QUA28>3.0.CO;2-F 80, 807 (2000).
    • (2000) Int. J. Quantum Chem. , vol.80 , pp. 807
    • Rohlfing, M.1
  • 4
    • 0036057017 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.74.601
    • G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 601
    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 6
    • 27844454922 scopus 로고    scopus 로고
    • Calculation of reflectance anisotropy for semiconductor surface exploration
    • DOI 10.1002/pssb.200541112
    • W. G. Schmidt, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200541112 242, 2751 (2005). (Pubitemid 41655886)
    • (2005) Physica Status Solidi (B) Basic Research , vol.242 , Issue.13 , pp. 2751-2764
    • Schmidt, W.G.1
  • 8
    • 44349189214 scopus 로고    scopus 로고
    • Resolving the optical spectrum of water: Coordination and electrostatic effects
    • DOI 10.1103/PhysRevLett.100.207403
    • A. Hermann, W. G. Schmidt, and P. Schwerdtfeger, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.207403 100, 207403 (2008). (Pubitemid 351748226)
    • (2008) Physical Review Letters , vol.100 , Issue.20 , pp. 207403
    • Hermann, A.1    Schmidt, W.G.2    Schwerdtfeger, P.3
  • 11
    • 68949093910 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl803717g
    • M. Grüning, A. Marini, and X. Gonze, Nano Lett. NALEFD 1530-6984 10.1021/nl803717g 9, 2820 (2009).
    • (2009) Nano Lett. , vol.9 , pp. 2820
    • Grüning, M.1    Marini, A.2    Gonze, X.3
  • 12
    • 77954754222 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.80.241405
    • Y. Ma, M. Rohlfing, and C. Molteni, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.241405 80, 241405 (2009).
    • (2009) Phys. Rev. B , vol.80 , pp. 241405
    • Ma, Y.1    Rohlfing, M.2    Molteni, C.3
  • 14
    • 33644763215 scopus 로고    scopus 로고
    • Ab-initio study on the exciton binding energies in organic semiconductors
    • DOI 10.1142/S0217984906010603
    • K. Hummer, P. Puschnig, S. Sagmeister, and C. Ambrosch-Draxl, Mod. Phys. Lett. B MPLBET 0217-9849 10.1142/S0217984906010603 20, 261 (2006). (Pubitemid 43345064)
    • (2006) Modern Physics Letters B , vol.20 , Issue.6 , pp. 261-280
    • Hummer, K.1    Puschnig, P.2    Sagmeister, S.3    Ambrosch-Draxl, C.4
  • 18
    • 84860282325 scopus 로고    scopus 로고
    • Crystallographic data CCDC 749826 - CCDC 749829 contain the supplementary crystallographic data for this paper. They can be obtained from the Cambridge Crystallographic Data Centre via
    • Crystallographic data CCDC 749826 - CCDC 749829 contain the supplementary crystallographic data for this paper. They can be obtained from the Cambridge Crystallographic Data Centre via [www.ccdc.cam.ac.uk].
  • 19
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
    • G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 21
    • 25744460922 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 22
    • 0011236321 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 24
    • 0037105075 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.66.115101
    • A. Marini, R. Del Sole, and G. Onida, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.115101 66, 115101 (2002).
    • (2002) Phys. Rev. B , vol.66 , pp. 115101
    • Marini, A.1    Del Sole, R.2    Onida, G.3
  • 31
    • 3242884626 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1760074
    • J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1760074 121, 1187 (2004).
    • (2004) J. Chem. Phys. , vol.121 , pp. 1187
    • Heyd, J.1    Scuseria, G.E.2
  • 32
    • 27644519159 scopus 로고    scopus 로고
    • Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
    • DOI 10.1063/1.2085170, 174101
    • J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2085170 123, 174101 (2005). (Pubitemid 41567389)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.17 , pp. 1-8
    • Heyd, J.1    Peralta, J.E.2    Scuseria, G.E.3    Martin, R.L.4
  • 33
    • 36149024906 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.115.786
    • H. Ehrenreich and M. H. Cohen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.115.786 115, 786 (1959).
    • (1959) Phys. Rev. , vol.115 , pp. 786
    • Ehrenreich, H.1    Cohen, M.H.2
  • 34
    • 36149012924 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.126.413
    • S. L. Adler, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.126.413 126, 413 (1962).
    • (1962) Phys. Rev. , vol.126 , pp. 413
    • Adler, S.L.1
  • 35
    • 0002237407 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.129.62
    • N. Wiser, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.129.62 129, 62 (1963).
    • (1963) Phys. Rev. , vol.129 , pp. 62
    • Wiser, N.1
  • 37
    • 12344329971 scopus 로고    scopus 로고
    • Excitonic effects on the silicon plasmon resonance
    • DOI 10.1103/PhysRevLett.86.5962
    • V. Olevano and L. Reining, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.5962 86, 5962 (2001). (Pubitemid 32609165)
    • (2001) Physical Review Letters , vol.86 , Issue.26 , pp. 5962-5965
    • Olevano, V.1    Reining, L.2
  • 38
    • 0026945539 scopus 로고
    • Efficient method for calculating quasiparticle energies in semiconductors
    • DOI 10.1016/0038-1098(92)90476-P
    • F. Bechstedt, R. Del Sole, G. Cappellini, and L. Reining, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(92)90476-P 84, 765 (1992). (Pubitemid 23591931)
    • (1992) Solid State Communications , vol.84 , Issue.7 , pp. 765-770
    • Bechstedt, F.1    Del Sole, R.2    Cappellini, G.3    Reining Lucia4
  • 44
    • 17444390858 scopus 로고    scopus 로고
    • Ab initio calculation of torsion and inversion barriers of the amino group in aminopyrimidines
    • DOI 10.1021/jp044543x
    • A. Y. Golovacheva, A. N. Romanov, and V. B. Sulimov, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp044543x 109, 3244 (2005). (Pubitemid 40538409)
    • (2005) Journal of Physical Chemistry A , vol.109 , Issue.14 , pp. 3244-3249
    • Golovacheva, A.Yu.1    Romanov, A.N.2    Sulimov, V.B.3
  • 46
    • 33751318708 scopus 로고    scopus 로고
    • Renormalization of molecular electronic levels at metal-molecule interfaces
    • DOI 10.1103/PhysRevLett.97.216405
    • J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 97, 216405 (2006). (Pubitemid 44808142)
    • (2006) Physical Review Letters , vol.97 , Issue.21 , pp. 216405
    • Neaton, J.B.1    Hybertsen, M.S.2    Louie, S.G.3
  • 48
    • 84860303093 scopus 로고    scopus 로고
    • The calculation of the Si electron-hole Hamiltonian is based on DFT-PBE (Ref. 49) wave functions and energies and a 12×12×12k-point set.
    • The calculation of the Si electron-hole Hamiltonian is based on DFT-PBE (Ref. 49) wave functions and energies and a 12 × 12 × 12 k -point set.
  • 49
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.