Engineering structural/electronic properties of layered Selenides : A multi-scale modeling approach

• Main Author: Sirikumara, Henaka Rallage Hansika Iroshini
• Format: Others
• Published: OpenSIUC 2020
• Subjects: 2D layered Material; DFT; Electronic properties; Selenides
• Online Access: https://opensiuc.lib.siu.edu/dissertations/1840; https://opensiuc.lib.siu.edu/cgi/viewcontent.cgi?article=2844&context=dissertations

Since the discovery of graphene, a new era of physics called "Two Dimensional (2D)Materials" has emerged. Group IV and Group III Selenides such as SnSe and InSe arepromising members of the 2D family. Structure of Group IV selenides is unique and highlysensitive to pressure and temperature. To further tweaking their properties by structuralchanges, thorough understanding of how the structure relates to the electronic bands is veryimportant. Based on the results from DFT calculations, I carefully analyzed electronic bandstructures of layered SnSe with various interlayer stacking. The first part of this dissertationdiscussed the possible stacking-dependent indirect-direct transition of bilayer SnSe.By further analysis, these results reveal that the directionality of interlayer interactionsdetermine the critical features of their electronic band structures. Further, it demonstratedthat such changes can be achieved by substitutional chemical doping. Using a multi-scalemodeling approach by combining the result of DFT and Boltzmann Transport Theory, Idiscussed the electron transport properties of co-doped SnSe, a class of thermodynamicallyand dynamically stable structures. The second part discussed on charge transfer across InSe/Gas interface, which showsbi-polar transport properties. This finding is in a good agreement with the recent experimentalobservations. Fundamental understanding of charge transfer in few-layer InSe /gasinterfaces at the atomic level is expected to pave the path for designing gas sensing devices.