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Sökning: WFRF:(Berland Kristian) > (2015-2019) > Structural and exci...

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FältnamnIndikatorerMetadata
00005337naa a2200493 4500
001oai:DiVA.org:mau-2520
003SwePub
008200227s2016 | |||||||||||000 ||eng|
009oai:research.chalmers.se:b042000f-77b4-471a-9289-777bceacb4a8
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-25202 URI
0247 a https://doi.org/10.1103/PhysRevB.93.1152062 DOI
0247 a https://research.chalmers.se/publication/2356402 URI
040 a (SwePub)maud (SwePub)cth
041 a engb eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a art2 swepub-publicationtype
1001 a Rangel, Tonatiuhu Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States; Department of Physics, University of California, Berkeley, 94720-7300, CA, United States,Lawrence Berkeley National Laboratory,University of California4 aut
2451 0a Structural and excited-state properties of oligoacene crystals from first principles
264 1b American Physical Society,c 2016
338 a electronic2 rdacarrier
520 a Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronic applications. Predicting the structure and excited state properties of molecular crystals presents a challenge for electronic structure theory, as standard approximations to density functional theory (DFT) does not cover the long ranged vdW dispersion interactions and do not yield excited state properties. In this work we use a a combination of DFT including vdW forces -- using both nonlocal functionals and pair-wise correction methods -- together with many-body perturbation theory (MBPT) to study the geometry and excited states, respectively, of the entire set of oligoacene crystals, from benzene to hexazene. We find that vdW methods can predict lattice constants within 1 percent of the experimental measurements, on par with the previously reported accuracy of the pair-wise approximations for the same systems. We further find that the excitations energies are sensitive to the geometry, but if optimized geometries are used MBPT can yield excited state properties within a few tenths of an eV from experiments. We elucidate trends in MBPT-charge and neutral excitation energies across the acene series and discuss the role of common approximations used in MBPT.
650 7a NATURVETENSKAPx Fysikx Annan fysik0 (SwePub)103992 hsv//swe
650 7a NATURAL SCIENCESx Physical Sciencesx Other Physics Topics0 (SwePub)103992 hsv//eng
653 a Molecular crystals
653 a van der Waals binding
653 a van der Waals density functional
653 a many-body perturbation theory
653 a structure
653 a excited state properties
7001 a Berland, Kristian,d 1983u Centre for Material Science and Nanotechnology, University of Oslo, Oslo, NO-0316, Norway,Universitetet i Oslo,University of Oslo4 aut0 (Swepub:cth)berland
7001 a Sharifzadeh, Saharu Department of Electrical and Computer Engineering, Division of Materials Science and Engineering, Boston University, Boston, 02215, MA, United States,Boston University4 aut
7001 a Brown-Altvater, Florianu Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States; Department of Chemistry, University of California, Berkeley, 94720-7300, CA, United States,Lawrence Berkeley National Laboratory,University of California4 aut
7001 a Lee, Kyuhou Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States,Lawrence Berkeley National Laboratory4 aut
7001 a Hyldgaard, Per,d 1964u Malmö högskola,Fakulteten för teknik och samhälle (TS),Department of Microtechnology and Nanoscience, MC2, Chalmers University of Technology, Göteborg, SE-41296, Sweden,Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)hyldgaar
7001 a Kronik, Leeoru Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, 76100, Israel,Weizmann Institute of Science4 aut
7001 a Neaton, Jeffree Bu Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States; Department of Physics, University of California, Berkeley, 94720-7300, CA, United States; Kavli Energy NanoSciences Institute at Berkeley, Berkeley, 94720-7300, CA, United States,Kavli Energy NanoSciences Institute at Berkeley,University of California,Lawrence Berkeley National Laboratory4 aut
7102 a Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States; Department of Physics, University of California, Berkeley, 94720-7300, CA, United Statesb Lawrence Berkeley National Laboratory4 org
7730 t Physical Review Bd : American Physical Societyg 93q 93x 2469-9950x 2469-9969
8564 u https://mau.diva-portal.org/smash/get/diva2:1399283/FULLTEXT01.pdfx primaryx Raw objecty fulltext:postprint
8564 u http://publications.lib.chalmers.se/records/fulltext/235640/local_235640.pdfx primaryx freey FULLTEXT
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-2520
8564 8u https://doi.org/10.1103/PhysRevB.93.115206
8564 8u https://research.chalmers.se/publication/235640

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