Matches in SemOpenAlex for { <https://semopenalex.org/work/W2060607878> ?p ?o ?g. }
- W2060607878 abstract "The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation functionals often result in too small fundamental gaps, may lead to wrong orbital energy ordering, and do not capture polarization-induced gap renormalization. Here we examine these issues and a strategy for overcoming them by studying the gas phase and bulk electronic structure of the organic molecule quinacridone (5Q), a promising material with many interesting properties for organic devices. Experimentally we perform angle-resolved photoemission spectroscopy (ARUPS) on thin films of the crystalline $ensuremath{beta}$ phase of 5Q. Theoretically we employ an optimally tuned range-separated hybrid functional (OT-RSH) within density functional theory. For the gas phase molecule, our OT-RSH result for the ionization potential (IP) represents a substantial improvement over the semilocal PBE and the PBE0 hybrid functional results, producing an IP in quantitative agreement with experiment. For the bulk crystal we take into account the correct screening in the bulk, using the recently developed optimally tuned screened range-separated hybrid (OT-SRSH) approach, while retaining the optimally tuned parameters for the range separation and the short-range Fock exchange. This leads to a band gap narrowing due to polarization effects and results in a valence band spectrum in excellent agreement with experimental ARUPS data, with respect to both peak positions and heights. Finally, full-frequency ${G}_{0}{W}_{0}$ results based on a hybrid functional starting point are shown to agree with the OT-SRSH approach, improving substantially on the PBE-starting point." @default.
- W2060607878 created "2016-06-24" @default.
- W2060607878 creator A5002894250 @default.
- W2060607878 creator A5016567280 @default.
- W2060607878 creator A5023209383 @default.
- W2060607878 creator A5054788297 @default.
- W2060607878 creator A5063148289 @default.
- W2060607878 creator A5080476988 @default.
- W2060607878 creator A5090912115 @default.
- W2060607878 date "2014-08-25" @default.
- W2060607878 modified "2023-10-16" @default.
- W2060607878 title "Experimental and theoretical electronic structure of quinacridone" @default.
- W2060607878 cites W1581152317 @default.
- W2060607878 cites W1756216110 @default.
- W2060607878 cites W1966021238 @default.
- W2060607878 cites W1966810914 @default.
- W2060607878 cites W1966822875 @default.
- W2060607878 cites W1969226179 @default.
- W2060607878 cites W1970127494 @default.
- W2060607878 cites W1970444805 @default.
- W2060607878 cites W1971248856 @default.
- W2060607878 cites W1971636610 @default.
- W2060607878 cites W1972409959 @default.
- W2060607878 cites W1974943505 @default.
- W2060607878 cites W1977450122 @default.
- W2060607878 cites W1979178919 @default.
- W2060607878 cites W1979544533 @default.
- W2060607878 cites W1981368803 @default.
- W2060607878 cites W1986892587 @default.
- W2060607878 cites W1987198520 @default.
- W2060607878 cites W1991300868 @default.
- W2060607878 cites W1991713655 @default.
- W2060607878 cites W1992643859 @default.
- W2060607878 cites W1996640663 @default.
- W2060607878 cites W1996943850 @default.
- W2060607878 cites W2001519390 @default.
- W2060607878 cites W2002463339 @default.
- W2060607878 cites W2004117188 @default.
- W2060607878 cites W2008423326 @default.
- W2060607878 cites W2009018767 @default.
- W2060607878 cites W2009415341 @default.
- W2060607878 cites W2011327487 @default.
- W2060607878 cites W2011871296 @default.
- W2060607878 cites W2014094922 @default.
- W2060607878 cites W2014206492 @default.
- W2060607878 cites W2023966396 @default.
- W2060607878 cites W2024046694 @default.
- W2060607878 cites W2025299424 @default.
- W2060607878 cites W2028250890 @default.
- W2060607878 cites W2030976617 @default.
- W2060607878 cites W2031131430 @default.
- W2060607878 cites W2034331582 @default.
- W2060607878 cites W2034610445 @default.
- W2060607878 cites W2034840846 @default.
- W2060607878 cites W2035253402 @default.
- W2060607878 cites W2036113194 @default.
- W2060607878 cites W2040184806 @default.
- W2060607878 cites W2044240073 @default.
- W2060607878 cites W2044591029 @default.
- W2060607878 cites W2044698071 @default.
- W2060607878 cites W2045162020 @default.
- W2060607878 cites W2045596260 @default.
- W2060607878 cites W2046027452 @default.
- W2060607878 cites W2046668457 @default.
- W2060607878 cites W2046857463 @default.
- W2060607878 cites W2047877383 @default.
- W2060607878 cites W2050678421 @default.
- W2060607878 cites W2052361241 @default.
- W2060607878 cites W2053747864 @default.
- W2060607878 cites W2055946269 @default.
- W2060607878 cites W2057236759 @default.
- W2060607878 cites W2057443213 @default.
- W2060607878 cites W2058853966 @default.
- W2060607878 cites W2062852634 @default.
- W2060607878 cites W2062902927 @default.
- W2060607878 cites W2068599464 @default.
- W2060607878 cites W2068919230 @default.
- W2060607878 cites W2069006374 @default.
- W2060607878 cites W2073410812 @default.
- W2060607878 cites W2074053129 @default.
- W2060607878 cites W2076462975 @default.
- W2060607878 cites W2077018396 @default.
- W2060607878 cites W2078118597 @default.
- W2060607878 cites W2078970334 @default.
- W2060607878 cites W2079101324 @default.
- W2060607878 cites W2079105963 @default.
- W2060607878 cites W2083255771 @default.
- W2060607878 cites W2083526141 @default.
- W2060607878 cites W2085106153 @default.
- W2060607878 cites W2086458318 @default.
- W2060607878 cites W2088428421 @default.
- W2060607878 cites W2096781537 @default.
- W2060607878 cites W2098658310 @default.
- W2060607878 cites W2112362639 @default.
- W2060607878 cites W2121576611 @default.
- W2060607878 cites W2122115647 @default.
- W2060607878 cites W2122666253 @default.
- W2060607878 cites W2124705905 @default.
- W2060607878 cites W2130619487 @default.
- W2060607878 cites W2137152325 @default.