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Structural and exci...
Structural and excited-state properties of oligoacene crystals from first principles
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- Rangel, Tonatiuh (författare)
- 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 California
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- Berland, Kristian, 1983 (författare)
- Centre for Material Science and Nanotechnology, University of Oslo, Oslo, NO-0316, Norway,Universitetet i Oslo,University of Oslo
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- Sharifzadeh, Sahar (författare)
- Department of Electrical and Computer Engineering, Division of Materials Science and Engineering, Boston University, Boston, 02215, MA, United States,Boston University
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- Brown-Altvater, Florian (författare)
- 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 California
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- Lee, Kyuho (författare)
- Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States,Lawrence Berkeley National Laboratory
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- Hyldgaard, Per, 1964 (författare)
- 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 Technology
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- Kronik, Leeor (författare)
- Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, 76100, Israel,Weizmann Institute of Science
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- Neaton, Jeffree B (författare)
- 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 Laboratory
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(creator_code:org_t)
- American Physical Society, 2016
- 2016
- Engelska.
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 93
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- Molecular crystals
- van der Waals binding
- van der Waals density functional
- many-body perturbation theory
- structure
- excited state properties
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