000			03254nam a22005295i 4500
001			978-3-642-30907-6
003			DE-He213
005			20140220082849.0
007			cr nn 008mamaa
008			120915s2013 gw | s |||| 0|eng d
020			_a9783642309076 _9978-3-642-30907-6
024	7		_a10.1007/978-3-642-30907-6 _2doi
050		4	_aQC176.8.S8
050		4	_aQC611.6.S9
050		4	_aQC176.84.S93
072		7	_aPHFC _2bicssc
072		7	_aSCI077000 _2bisacsh
082	0	4	_a530.417 _223
100	1		_aAbad, Enrique. _eauthor.
245	1	0	_aEnergy Level Alignment and Electron Transport Through Metal/Organic Contacts _h[electronic resource] : _bFrom Interfaces to Molecular Electronics / _cby Enrique Abad.
264		1	_aBerlin, Heidelberg : _bSpringer Berlin Heidelberg : _bImprint: Springer, _c2013.
300			_aXVII, 198 p. 89 illus., 12 illus. in color. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
490	1		_aSpringer Theses, Recognizing Outstanding Ph.D. Research, _x2190-5053
505	0		_aTheoretical Foundation -- Further Developments in IDIS Model -- The IDIS Model at the Molecular Limit -- Results for Various Interfaces: C60, Benzene, TTF, TCNQ and Pentacene Over Au(111).
520			_aIn 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	_aPhysics.
650		0	_aChemistry.
650		0	_aOptical materials.
650		0	_aSurfaces (Physics).
650	1	4	_aPhysics.
650	2	4	_aSurface and Interface Science, Thin Films.
650	2	4	_aOptical and Electronic Materials.
650	2	4	_aTheoretical, Mathematical and Computational Physics.
650	2	4	_aTheoretical and Computational Chemistry.
650	2	4	_aSurfaces and Interfaces, Thin Films.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9783642309069
830		0	_aSpringer Theses, Recognizing Outstanding Ph.D. Research, _x2190-5053
856	4	0	_uhttp://dx.doi.org/10.1007/978-3-642-30907-6
912			_aZDB-2-PHA
999			_c97040 _d97040