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SUMMARY:Comprehensive modeling of materials for solar applications from fi
 rst principles - Prof. Julia Wiktor\, Chalmers University of Technology
DTSTART:20191114T141500Z
DTEND:20191114T151500Z
UID:TALK125998@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:The search for novel photoabsorbing materials to be used in ch
 eap and efficient solar devices is ongoing. In the field of solar cells\, 
 metal-halide perovskites have attracted remarkable attention\, and their e
 fficiencies are already rivaling those of silicon-based cells. In the cont
 ext of photoelectrochemical water-splitting cells\, complex metal oxides\,
  such as BiVO4\, are considered as promising photoanodes. To identify new 
 compounds for solar applications\, modelling approaches yielding accurate 
 predictions of electronic and optical properties are required.\n\nI will f
 irst present a scheme allowing one to calculate band gaps and absorption s
 pectra of complex materials such as halide perovskites and ternary metal o
 xides. I will show that in order to obtain reliable predictions of these p
 roperties\, it is necessary to use high-accuracy methods\, like the quasip
 article self-consistent QSGW technique. Meaningful results can only be obt
 ained by including multiple effects such as spin-orbit coupling\, electron
 -hole interaction\, magnetic ordering\, nuclear quantum motions\, and ther
 mal vibrations. I will also discuss how the creation of polarons and prese
 nce of surfaces and interfaces can affect the performance of solar devices
 .\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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