LEADER 03198nam 2200601 a 450 001 9910438108803321 005 20200520144314.0 010 $a1-283-63072-9 010 $a9786613943170 010 $a3-642-30907-0 024 7 $a10.1007/978-3-642-30907-6 035 $a(CKB)2670000000253984 035 $a(EBL)994424 035 $a(OCoLC)810935698 035 $a(SSID)ssj0000767010 035 $a(PQKBManifestationID)11423969 035 $a(PQKBTitleCode)TC0000767010 035 $a(PQKBWorkID)10739314 035 $a(PQKB)11501237 035 $a(DE-He213)978-3-642-30907-6 035 $a(MiAaPQ)EBC994424 035 $a(PPN)168317990 035 $a(EXLCZ)992670000000253984 100 $a20120531d2013 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aEnergy level alignment and electron transport through metal/organic contacts $efrom interfaces to molecular electronics : doctoral thesis accepted by the Autonomous University of Madrid, Spain /$fEnrique Abad 205 $a1st ed. 2013. 210 $aNew York $cSpringer$d2013 215 $a1 online resource (210 p.) 225 0$aSpringer theses,$x2190-5053 300 $aDescription based upon print version of record. 311 $a3-642-42868-1 311 $a3-642-30906-2 320 $aIncludes bibliographical references. 327 $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). 330 $aIn recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces. Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model. 410 0$aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5053 606 $aMolecular electronics 615 0$aMolecular electronics. 676 $a530.4 676 $a530.44 700 $aAbad$b Enrique$0980227 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910438108803321 996 $aEnergy Level Alignment and Electron Transport Through Metal$92235950 997 $aUNINA