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Energy level alignment and electron ...

Abad, Enrique.

Energy level alignment and electron transport through metal/organic contacts : = from interfaces to molecular electronics /

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Energy level alignment and electron transport through metal/organic contacts :/ Enrique Abad.
Reminder of title:	from interfaces to molecular electronics /
Author:	Abad, Enrique.
Published:	Berlin ;Springer, : c2013.,
Description:	xvii, 198 p. :ill. ; : 25 cm.;
Notes:	"Doctoral thesis accepted by the Autonomous University of Madrid, Spain."--t.p.
Subject:	Energy level densities. -
ISBN:	9783642309069 (hbk.) :

Energy level alignment and electron transport through metal/organic contacts : = from interfaces to molecular electronics /
Abad, Enrique.

Energy level alignment and electron transport through metal/organic contacts :from interfaces to molecular electronics /Enrique Abad. - Berlin ;Springer,c2013. - xvii, 198 p. :ill. ;25 cm. - Springer theses,2190-5053. - Springer theses..

"Doctoral thesis accepted by the Autonomous University of Madrid, Spain."--t.p.

Thesis(PhD.)-- Autonomous University of Madrid.

Includes bibliographical references.

Theoretical Foundation --eneral Introduction --

In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces.Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model.

ISBN: 9783642309069 (hbk.) :NT4099Subjects--Topical Terms:

977520
Energy level densities.

LC Class. No.: QC795.8.E5 / A23 2013

Dewey Class. No.: 621.3815/2

Energy level alignment and electron transport through metal/organic contacts : = from interfaces to molecular electronics /
LDR:02385cam a2200265 a 4500 001 782772
003 OCoLC
005 20140728052822.0
008 140815s2013 gw 000 0 eng d
020 $a 9783642309069 (hbk.) : $c NT4099
020 $z 9783642309076 (electronic bk.)
020 $z 3642309070 (electronic bk.)
035 $a (OCoLC)810935698
035 $a ocn810935698
040 $a GW5XE $c GW5XE $d COO $d YDXCP $d CDX $d OCLCQ $d ZMC $d N $d SNK $d OCLCF $d NFU
050 # 4 $a QC795.8.E5 $b A23 2013
082 0 4 $2 23 $a 621.3815/2
100 1 $a Abad, Enrique. $3 977519
245 1 0 $a Energy level alignment and electron transport through metal/organic contacts : $b from interfaces to molecular electronics / $c Enrique Abad.
260 # $a Berlin ; $a New York : $c c2013. $b Springer,
300 $a xvii, 198 p. : $b ill. ; $c 25 cm.
490 1 $a Springer theses, $x 2190-5053
500 $a "Doctoral thesis accepted by the Autonomous University of Madrid, Spain."--t.p.
502 $a Thesis(PhD.)-- Autonomous University of Madrid.
504 $a Includes bibliographical references.
505 0 0 $g eneral Introduction -- $t Theoretical Foundation -- $t Further Developments in IDIS Model -- $t The IDIS Model at the Molecular Limit -- $t Results for Various Interfaces: C60, Benzene, TTF, TCNQ and Pentacene over Au(111) -- $t General Conclusions and Future Work.
520 # $a In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces.Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model.
650 # 0 $a Energy level densities. $3 977520
650 # 0 $a Electron transport. $3 579815
650 # 0 $a Organic electronics. $3 677820
650 # 0 $a Density functionals. $3 784959
830 0 $a Springer theses. $3 831604