First principles study of small hole polaron formation in doped olivine LiFe1−Co PO4: Effects of Li deficiency
Sign Up to like & getrecommendations! Published in 2021 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2021.102043
Abstract: Abstract Small hole polarons, charge carriers for electronic conductivity, play crucial roles in the performance of olivine LiMPO4 (M = Fe, Co, Mn, Ni) batteries, yet their formation mechanism and effects have not been completely explored. This… read more here.
Keywords: formation; olivine life1; small hole; hole polarons ... See more keywords
Hole Polaron Transport in Bismuth Vanadate BiVO4 from Hybrid Density Functional Theory
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c07408
Abstract: We address here the chemical character and the mobility of hole polarons in BiVO4 (BVO). Two distinct structures for hole polarons in BVO have been reported in the literature so far. ‘Standard’ hybrid density functional… read more here.
Keywords: theory; hole; hole polarons; structure ... See more keywords