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Doping Si NCs with TCNQ and F2-TCNQ

Workplan

  • (done) Partir das superlattices dopadas com F4-TCNQ e alterar a molecula para calcular o TCNQ and F2-TCNQ.

TCNQ dopping

parameter{ecut=200}
species{pot=6-C-4, wfbasis=diamond-ddpp, cdbasis=tcnq-2-4xs, normalize}
species{pot=7-N-5, wfbasis=atom-dppp,    cdbasis=tcnq-2-5xs, normalize}
species{pot=1-H-1, wfbasis=H2-pppp,      cdbasis=tcnq-2-3xs, normalize}

Energies and Levels

======================================================================================================================================================
str            E(0)            E(-)            E(=)           E_rel       E(-)-E(0)   E(=)-E(-)   E(0)-E(+)    E*(-)-E(0)   E*(=)-E*(-)   E(0)-E*(+) 
               [Hr]            [Hr]            [Hr]           [eV]        [eV]        [eV]        [eV]         [eV]         [eV]          [eV]
------------------------------------------------------------------------------------------------------------------------------------------------------
fcc-bulk      -1353.86075     -1353.72812     -1353.59432                 3.60905     3.64088     1.74180      3.73106      4.00697       1.61979
X1 (center)   -1464.09070     -1464.00437     -1463.89886     1.16111     2.34916     2.87107                  2.47117      3.23716
X2 (diag)     -1464.10377     -1464.01720     -1463.89228     0.80546     2.35569     3.39925                  2.47770      3.76534
D  (face)     -1464.11387     -1464.03543     -1463.93340     0.53062     2.13446     2.77638                  2.25647      3.14247
W  (corner)   -1464.13337     -1464.01376     -1463.92368     0.00000     3.25475     2.45120                  3.37675      2.81729
------------------------------------------------------------------------------------------------------------------------------------------------------
mon-bulk      -1353.77753     -1353.66522     -1353.55208                 3.05611     3.07870     1.20084      3.17812      3.25198       1.07883
K  (bridge)   -1464.05307     -1463.99516     -1463.90123     2.18507     1.57581     2.55597                  1.69782      2.72925
======================================================================================================================================================
fcc-bulk E(+)=-1353.92476 Hr
mon-bulk E(+)=-1353.82166 Hr
SVG not supported

F2-TCNQ dopping

parameter{ecut=200}
species{pot=6-C-4, wfbasis=diamond-ddpp, cdbasis=f2tcnq-2-4xs, normalize}
species{pot=7-N-5, wfbasis=atom-dppp,    cdbasis=f2tcnq-2-5xs, normalize}
species{pot=9-F-7, wfbasis=f4tcnq-ddpp,  cdbasis=f2tcnq-2-4xs, normalize}
species{pot=1-H-1, wfbasis=H2-pppp,      cdbasis=f2tcnq-2-3xs, normalize}

Energies and Levels

======================================================================================================================================================
str            E(0)            E(-)            E(=)           E_rel       E(-)-E(0)   E(=)-E(-)   E(0)-E(+)    E*(-)-E(0)   E*(=)-E*(-)   E(0)-E*(+) 
               [Hr]            [Hr]            [Hr]           [eV]        [eV]        [eV]        [eV]         [eV]         [eV]          [eV]
------------------------------------------------------------------------------------------------------------------------------------------------------
fcc-bulk      -1353.86075     -1353.72812     -1353.59432                 3.60905     3.64088     1.74180      3.73106      4.00697       1.61979
X1 (center)   -1511.30779     -1511.23135     -1511.13331     1.39241     2.08004     2.66780                  2.20205      3.03389
X2 (diag)     -1511.32757     -1511.24686     -1511.12052     0.85417     2.19623     3.43789                  2.31824      3.80398
D  (face)     -1511.33954     -1511.26530     -1511.17277     0.52845     2.02017     2.51787                  2.14218      2.88396
W  (corner)   -1511.35896     -1511.23275     -1511.14508     0.00000     3.43435     2.38562                  3.55636      2.75171
-----------------------------------------------------------------------------------------------------------------------------------------------------
mon-bulk      -1353.77753     -1353.66522     -1353.55208                 3.05611     3.07870     1.20084      3.17812      3.25198       1.07883
K  (bridge)   -1511.27860     -1511.22400     -1511.13183     2.18671     1.48574     2.50807                  1.60775      2.68135
=====================================================================================================================================================
fcc-bulk E(+)=-1353.92476 Hr
mon-bulk E(+)=-1353.82166 Hr
SVG not supported