Matches in SemOpenAlex for { <https://semopenalex.org/work/W2090129103> ?p ?o ?g. }
- W2090129103 endingPage "044708" @default.
- W2090129103 startingPage "044708" @default.
- W2090129103 abstract "A comprehensive investigation of one of the basic components of ZnO-based dye-sensitized solar cells (DSSC) is presented, carried out using hybrid density functionals combined to a periodic formalism. Both semiconductor bulk and surfaces are discussed thoroughly, with a particular attention to structural and electronic aspects. Next, three possible adsorption modes of formic acid are compared and discussed at the same level of theory. The results confirm that formic acid appears as a suitable choice for an efficient anchoring of large organic molecules, such as the dyes commonly used for DSSC, to semiconductor surfaces since it allows both a stable adsorption and few but significant contributions to the density of states for all adsorption modes considered. More in general, our results suggest that hybrid functionals and, in particular the parameter free PBE0 (PBE denotes Perdew-Burke-Ernzerhof), can be considered as a reliable tool for modeling complex molecule-semiconductors interfaces such as the one of interest in DSSC, thus providing a powerful computational protocol for the in silico design of new systems for photovoltaic applications." @default.
- W2090129103 created "2016-06-24" @default.
- W2090129103 creator A5063417271 @default.
- W2090129103 creator A5069821016 @default.
- W2090129103 creator A5075689558 @default.
- W2090129103 date "2009-07-28" @default.
- W2090129103 modified "2023-09-25" @default.
- W2090129103 title "Modeling ZnO phases using a periodic approach: From bulk to surface and beyond" @default.
- W2090129103 cites W103102194 @default.
- W2090129103 cites W1540315071 @default.
- W2090129103 cites W1604572210 @default.
- W2090129103 cites W1906183785 @default.
- W2090129103 cites W1963584577 @default.
- W2090129103 cites W1965535725 @default.
- W2090129103 cites W1966182479 @default.
- W2090129103 cites W1966902262 @default.
- W2090129103 cites W1967123189 @default.
- W2090129103 cites W1967652077 @default.
- W2090129103 cites W1972063770 @default.
- W2090129103 cites W1973513120 @default.
- W2090129103 cites W1974515761 @default.
- W2090129103 cites W1977379439 @default.
- W2090129103 cites W1977969612 @default.
- W2090129103 cites W1978997131 @default.
- W2090129103 cites W1980216394 @default.
- W2090129103 cites W1981368803 @default.
- W2090129103 cites W1981863680 @default.
- W2090129103 cites W1986203666 @default.
- W2090129103 cites W1991328393 @default.
- W2090129103 cites W1991948025 @default.
- W2090129103 cites W1993159754 @default.
- W2090129103 cites W1996368342 @default.
- W2090129103 cites W1997120485 @default.
- W2090129103 cites W1998503661 @default.
- W2090129103 cites W1999533282 @default.
- W2090129103 cites W2000196082 @default.
- W2090129103 cites W2000500972 @default.
- W2090129103 cites W2000562507 @default.
- W2090129103 cites W2002005771 @default.
- W2090129103 cites W2002852143 @default.
- W2090129103 cites W2006244619 @default.
- W2090129103 cites W2008423326 @default.
- W2090129103 cites W2010271737 @default.
- W2090129103 cites W2012159468 @default.
- W2090129103 cites W2014138365 @default.
- W2090129103 cites W2014515645 @default.
- W2090129103 cites W2015969452 @default.
- W2090129103 cites W2023271753 @default.
- W2090129103 cites W2024778328 @default.
- W2090129103 cites W2026293635 @default.
- W2090129103 cites W2029016034 @default.
- W2090129103 cites W2030219443 @default.
- W2090129103 cites W2031647749 @default.
- W2090129103 cites W2032151329 @default.
- W2090129103 cites W2033562674 @default.
- W2090129103 cites W2034426392 @default.
- W2090129103 cites W2034495137 @default.
- W2090129103 cites W2036113194 @default.
- W2090129103 cites W2037729472 @default.
- W2090129103 cites W2038533471 @default.
- W2090129103 cites W2041188297 @default.
- W2090129103 cites W2041660905 @default.
- W2090129103 cites W2044490585 @default.
- W2090129103 cites W2045478940 @default.
- W2090129103 cites W2045737961 @default.
- W2090129103 cites W2048058075 @default.
- W2090129103 cites W2048093472 @default.
- W2090129103 cites W2048334645 @default.
- W2090129103 cites W2049110390 @default.
- W2090129103 cites W2051192887 @default.
- W2090129103 cites W2055590005 @default.
- W2090129103 cites W2055999197 @default.
- W2090129103 cites W2059603253 @default.
- W2090129103 cites W2062672491 @default.
- W2090129103 cites W2066126130 @default.
- W2090129103 cites W2067226170 @default.
- W2090129103 cites W2067881780 @default.
- W2090129103 cites W2068617439 @default.
- W2090129103 cites W2070373062 @default.
- W2090129103 cites W2071959697 @default.
- W2090129103 cites W2072134476 @default.
- W2090129103 cites W2076814846 @default.
- W2090129103 cites W2076917117 @default.
- W2090129103 cites W2080465657 @default.
- W2090129103 cites W2083046786 @default.
- W2090129103 cites W2084750931 @default.
- W2090129103 cites W2085093563 @default.
- W2090129103 cites W2087218211 @default.
- W2090129103 cites W2088684366 @default.
- W2090129103 cites W2095306361 @default.
- W2090129103 cites W2104290033 @default.
- W2090129103 cites W2112833934 @default.
- W2090129103 cites W2113509277 @default.
- W2090129103 cites W2122706200 @default.
- W2090129103 cites W2134344701 @default.
- W2090129103 cites W2143981217 @default.
- W2090129103 cites W2316564661 @default.
- W2090129103 cites W2318850939 @default.