Gomes da Rocha, ClaudiaAbarashi, Maryam2022-05-112022-05-112022-05-04Abarashi, M. (2022). Electronic Properties of Tailored 2D Materials for Chemical Sensor Applications (Master's thesis, University of Calgary, Calgary, Canada). Retrieved from https://prism.ucalgary.ca.http://hdl.handle.net/1880/114653Chemical sensor devices made of nanoscale materials have been widely used in different technological applications, and their susceptibility to perturbations in the environment depends on the host material properties. The latter can detect a concentration of impurities and evidence such changes in their conductance response which can be viewed as a direct quantum transport problem. In this work, we investigated the inverse of such quantum transport problems in which we attempt to determine the unknown concentration of dopants in nanomaterials from their conductance response. We employed a minimization method named the misfit function, developed by our collaborators in Trinity College Dublin, in which the unknown target concentration of impurities can be determined. Our goal was to test the pros and cons of the misfit function method, as well as its generality, and robustness. These were addressed by probing the method on distinct nanoscale materials such as graphene, carbon nanotubes, and hexagonal boron nitride nanoribbons as hosts for substitutional atomic impurities. Our findings confirm that the method works best at a dilute regime, i.e., at a sufficiently low concentration of impurities, and for ensemble systems with large number of samples (≳ 102 samples).engUniversity of Calgary graduate students retain copyright ownership and moral rights for their thesis. You may use this material in any way that is permitted by the Copyright Act or through licensing that has been assigned to the document. For uses that are not allowable under copyright legislation or licensing, you are required to seek permission.Physicsmaster thesis10.11575/PRISM/39768