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Computational insights into charge transfer across functionalized semiconductor surfaces

Kara Kearney1,2, Angus Rockett3,2, Elif Ertekin4,2

  • 1Department of Materials Science and Engineering, University of Illinois, Urbana, Illinois, USA.

Science and Technology of Advanced Materials
|April 20, 2019
PubMed

Keywords:
201 Electronics / Semiconductor / TCOs206 Energy conversion / transport / storage / recovery209 Solar cell / Photovoltaics212 Surface and interfaces401 1st principle calculations402 Multi-scale modeling50 Energy MaterialsDensity functional theorycharge transferdevice simulationsfunctionalized semiconductorsmultiscale modelingorganic functionalizationpassivation layersphotoelectrochemical water-splittingphotoelectrodes

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