메뉴 건너뛰기




Volumn 83, Issue 23, 2011, Pages

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance

Author keywords

[No Author keywords available]

Indexed keywords


EID: 79961186132     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.235311     Document Type: Article
Times cited : (138)

References (63)
  • 1
    • 57649111986 scopus 로고    scopus 로고
    • SSREDI 0167-5729 10.1016/j.surfrep.2008.09.002
    • R. Murphy and D. R. Strongin, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/j.surfrep.2008.09.002 64, 1 (2009).
    • (2009) Surf. Sci. Rep. , vol.64 , pp. 1
    • Murphy, R.1    Strongin, D.R.2
  • 5
    • 0028485555 scopus 로고
    • SUSCAS 0039-6028 10.1016/0039-6028(94)90230-5
    • M. Bronold, Y. Tomm, and W. Jaegermann, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(94)90230-5 314, L931 (1994).
    • (1994) Surf. Sci. , vol.314 , pp. 931
    • Bronold, M.1    Tomm, Y.2    Jaegermann, W.3
  • 7
    • 0242692470 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/S0927-0256(03)00120-4
    • Q. Guanzhou, X. Qi, and H. Yuehua, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03)00120-4 29, 89 (2004).
    • (2004) Comput. Mater. Sci. , vol.29 , pp. 89
    • Guanzhou, Q.1    Qi, X.2    Yuehua, H.3
  • 8
    • 3142756514 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/j.commatsci.2004.02.026
    • J. Cai and M. R. Philpott, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2004.02.026 30, 358 (2004).
    • (2004) Comput. Mater. Sci. , vol.30 , pp. 358
    • Cai, J.1    Philpott, M.R.2
  • 10
  • 14
    • 0037150802 scopus 로고    scopus 로고
    • 2 (pyrite) by electrodepositing metals (Co, Cu) forming isostructural disulfides
    • DOI 10.1016/S0013-4686(02)00122-6, PII S0013468602001226
    • A. Abd El Halim, S. Fiechter, and H. Tributsch, Electrochim. Acta ELCAAV 0013-4686 10.1016/S0013-4686(02)00122-6 47, 2615 (2002). (Pubitemid 34704261)
    • (2002) Electrochimica Acta , vol.47 , Issue.16 , pp. 2615-2623
    • Abd El Halim, A.M.1    Fiechter, S.2    Tributsch, H.3
  • 16
    • 3242892965 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/j.susc.2004.06.199
    • S. Harmer and H. Nesbitt, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2004.06.199 564, 38 (2004).
    • (2004) Surf. Sci. , vol.564 , pp. 38
    • Harmer, S.1    Nesbitt, H.2
  • 17
    • 43749120253 scopus 로고    scopus 로고
    • VESTA: A three-dimensional visualization system for electronic and structural analysis
    • DOI 10.1107/S0021889808012016, PII S0021889808012016
    • M. Koichi and I. Fujio, J. Appl. Crystallogr. 0021-8898 10.1107/S0021889808012016 41, 653 (2008). (Pubitemid 351693898)
    • (2008) Journal of Applied Crystallography , vol.41 , Issue.3 , pp. 653-658
    • Momma, K.1    Izumi, F.2
  • 18
    • 0004501611 scopus 로고
    • JCEDA8 0021-9584 10.1021/ed047p433
    • R. Krishnamurthy and W. Schaap, J. Chem. Educ. JCEDA8 0021-9584 10.1021/ed047p433 47, 433 (1970).
    • (1970) J. Chem. Educ. , vol.47 , pp. 433
    • Krishnamurthy, R.1    Schaap, W.2
  • 19
    • 0000102275 scopus 로고
    • JPCSAW 0022-3697 10.1016/0022-3697(65)90173-3
    • F. Hulliger and E. Mooser, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(65)90173-3 26, 429 (1965).
    • (1965) J. Phys. Chem. Solids , vol.26 , pp. 429
    • Hulliger, F.1    Mooser, E.2
  • 20
    • 0008530284 scopus 로고
    • JCTDAF 0021-9614 10.1016/0021-9614(76)90135-X
    • F. Grønvold and E. Westrum Jr., J. Chem. Thermodyn. JCTDAF 0021-9614 10.1016/0021-9614(76)90135-X 8, 1039 (1976).
    • (1976) J. Chem. Thermodyn. , vol.8 , pp. 1039
    • Grønvold, F.1    Westrum, Jr.E.2
  • 24
    • 0026186008 scopus 로고
    • Iron pyrite and iron marcasite thin films prepared by low pressure chemical vapor deposition
    • DOI 10.1016/0022-0248(91)90130-W
    • D. Schleich and H. Chang, J. Cryst. Growth JCRGAE 0022-0248 10.1016/0022-0248(91)90130-W 112, 737 (1991). (Pubitemid 21697369)
    • (1991) Journal of Crystal Growth , vol.112 , Issue.4 , pp. 737-744
    • Schleich, D.M.1    Chang, H.S.W.2
  • 27
    • 2342524747 scopus 로고
    • PYLAAG 0375-9601 10.1016/0375-9601(80)90454-5
    • M. Jagadeesh and M. Seehra, Phys. Lett. A PYLAAG 0375-9601 10.1016/0375-9601(80)90454-5 80, 59 (1980).
    • (1980) Phys. Lett. A , vol.80 , pp. 59
    • Jagadeesh, M.1    Seehra, M.2
  • 28
    • 0542440224 scopus 로고
    • JPSOAW 0022-3719 10.1088/0022-3719/15/30/010
    • D. Bullett, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/15/30/010 15, 6163 (1982).
    • (1982) J. Phys. C , vol.15 , pp. 6163
    • Bullett, D.1
  • 29
    • 10644250257 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 30
    • 0042113153 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 31
    • 25744460922 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.50.17953
    • P. E. Blöchl, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blöchl, P.E.1
  • 32
    • 0011236321 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 33
    • 12844286241 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 34
    • 27744460065 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.49.14251
    • G. Kresse and J. Hafner, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse, G.1    Hafner, J.2
  • 35
    • 2442537377 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmüller, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 36
    • 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
  • 37
    • 26144450583 scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 38
    • 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
  • 39
    • 4944232881 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 41
    • 65149084928 scopus 로고    scopus 로고
    • PLRBAQ 1098-0121 10.1103/PhysRevB.79.155101
    • A. E. Mattsson and R. Armiento, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.155101 79, 155101 (2009).
    • (2009) Phys. Rev. B , vol.79 , pp. 155101
    • Mattsson, A.E.1    Armiento, R.2
  • 42
    • 5444237332 scopus 로고
    • JPSOAW 0022-3719 10.1088/0022-3719/5/13/012
    • U. von Barth and L. Hedin, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/5/13/012 5, 1629 (1972).
    • (1972) J. Phys. C , vol.5 , pp. 1629
    • Von Barth, U.1    Hedin, L.2
  • 43
    • 0001377408 scopus 로고
    • SSCOA4 0038-1098 10.1016/0038-1098(72)90934-9
    • M. M. Pant and A. K. Rajagopal, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(72)90934-9 10, 1157 (1972).
    • (1972) Solid State Commun. , vol.10 , pp. 1157
    • Pant, M.M.1    Rajagopal, A.K.2
  • 46
    • 1842816907 scopus 로고
    • SSCOA4 1098-0121 10.1103/PhysRevB.13.5188
    • H. J. Monkhors and J. D. Pack, Phys. Rev. B SSCOA4 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhors, H.J.1    Pack, J.D.2
  • 47
    • 36149043992 scopus 로고
    • JPSOAW 0022-3719 10.1088/0022-3719/12/22/036
    • P. Tasker, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/12/22/036 12, 4977 (1979).
    • (1979) J. Phys. C , vol.12 , pp. 4977
    • Tasker, P.1
  • 48
    • 0036679851 scopus 로고    scopus 로고
    • 2(1 0 0) and (1 1 0) surfaces
    • DOI 10.1016/S0039-6028(02)01849-6, PII S0039602802018496
    • A. Hung, J. Muscat, I. Yarovsky, and S. P. Russo, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(02)01849-6 513, 511 (2002). (Pubitemid 34772694)
    • (2002) Surface Science , vol.513 , Issue.3 , pp. 511-524
    • Hung, A.1    Muscat, J.2    Yarovsky, I.3    Russo, S.P.4
  • 49
    • 0037145767 scopus 로고    scopus 로고
    • 2 (1 1 1) and (2 1 0) surfaces
    • DOI 10.1016/S0039-6028(02)02294-X, PII S003960280202294X
    • A. Hung, J. Muscat, I. Yarovsky, and S. P. Russo, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(02)02294-X 520, 111 (2002). (Pubitemid 35282373)
    • (2002) Surface Science , vol.520 , Issue.1-2 , pp. 111-119
    • Hung, A.1    Muscat, J.2    Yarovsky, I.3    Russo, S.P.4
  • 50
    • 77952328843 scopus 로고    scopus 로고
    • SUSCAS 1932-7447 10.1021/jp100578n
    • D. Alfonso, J. Phys. Chem. C SUSCAS 1932-7447 10.1021/jp100578n 114, 8971 (2010).
    • (2010) J. Phys. Chem. C , vol.114 , pp. 8971
    • Alfonso, D.1
  • 52
    • 33748334301 scopus 로고    scopus 로고
    • Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach
    • DOI 10.1103/PhysRevLett.97.103001
    • H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.103001 97, 103001 (2006). (Pubitemid 44330972)
    • (2006) Physical Review Letters , vol.97 , Issue.10 , pp. 103001
    • Kulik, H.J.1    Cococcioni, M.2    Scherlis, D.A.3    Marzari, N.4
  • 56
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: Hybrid functionals based on a screened Coulomb potential (Journal of Chemical Physics (2003) 118 (8207))
    • DOI 10.1063/1.2204597
    • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006). (Pubitemid 43877849)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.21 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 59
    • 78149310664 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.105.196403
    • M. K. Y. Chan and G. Ceder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.196403 105, 196403 (2010).
    • (2010) Phys. Rev. Lett. , vol.105 , pp. 196403
    • Chan, M.K.Y.1    Ceder, G.2
  • 61
    • 34548180960 scopus 로고
    • JAPIAU 0021-8979 10.1063/1.1736034
    • W. Shockley and H. Queisser, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1736034 32, 510 (1961).
    • (1961) J. Appl. Phys. , vol.32 , pp. 510
    • Shockley, W.1    Queisser, H.2
  • 62
    • 34249948925 scopus 로고    scopus 로고
    • Physics of strain effects in semiconductors and metal-oxide-semiconductor field-effect transistors
    • DOI 10.1063/1.2730561
    • Y. Sun, S. E. Thompson, and T. Nishida, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2730561 101, 104503 (2007). (Pubitemid 46876582)
    • (2007) Journal of Applied Physics , vol.101 , Issue.10 , pp. 104503
    • Sun, Y.1    Thompson, S.E.2    Nishida, T.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.