Surface Chemistry of Semiconductor Nanostructures by Computational Studies
R. Q. Zhang
Department of Physics and Materials Science, City University Hong Kong, Hong Kong SAR.
E-mail: aprqz@cityu.edu.hk; Web Page: http://www6.cityu.edu.hk/apcms/rqz/
Jeudi 6 Novembre 2014, 15h00
bibliothèque LCT, tour 12 - 13, 4e étage
The large surface-to-volume ratio of functional materials at nanoscale is crucial for determining the materials' properties and thus the performance of nanodevices, enabling quantum engineering nanomaterials through surface design and functionalization. In this presentation, I will describe the surface chemistry of various semiconductor nanostructures that we uncovered via quantum chemistry and atomistic level calculations. Our results include the catalytic effect of nanosurfaces, effects of surface functionalization on excited state properties, electronic energy band tunability by surface engineering, surface passivation and transfer doping, and effects of surface functionalization on thermal transport properties of the various semiconductor nanostructures.