Condensed Matter Seminar - Mr. Joe Sink; Department of Physics & Astronomy; The University of Iowa "2H and 3C Transferable Tight-Binding Parameterizations for use in Polytypic Heterostructures"
Meeting ID: 931 1146 7821
Speaker: Mr. Joe Sink; Department of Physics & Astronomy; The University of Iowa
Title: 2H and 3C Transferable Tight-Binding Parameterizations for use in Polytypic Heterostructures
Abstract: Empirical Tight-Binding models have been extensively used to investigate the electronic properties of novel heterostructures owing to their ease of use and computational efficiency. Empirical Tight-Binding parameters are determined via an optimization procedure to minimize the error in some set of targets such as effective masses, gap energy and location and energy splitting's. Transferability is the idea that small perturbations in the electronic environment should the leave the model parameters largely unchanged. While TB models have been demonstrated to have limited transferability to strained environments, the 3C-bulk determined parameters completely fail when placed in the slightly different crystal geometry of wurtzite(2H) which shares the same 1NN bonding environment as well as 9/12 second nearest neighbors with the other 3/12 merely rotated by 60-degrees. The present work is aimed at determining a set of group-III-V(non-nitride) and group-IV transferable TB parameters to be used in modeling novel nanowire polytype homo-/hetero-junctions within a minimal spd/spds* 2CA TB basis.