|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||L-2 (Invited): Multi-Scale Modelling and Defect Engineering in Boron Carbon-Nitride van der Waals Heterostructures
||Siby Thomas, Mohsen Asle Zaeem
|On-Site Speaker (Planned)
Two-dimensional (2D) boron-carbon-nitrogen (BCN) van der Waals (vdW) heterostructures are expected to possess interesting properties complementary to those of insulating hexagonal boron nitride and zero bandgap graphene. We integrate electronic structure calculations with molecular dynamics (MD) simulations to investigate the effects of vacancy and Stone-Wales (SW) defects on the electronic and mechanical properties of a newly designed BCN-vdW heterostructure. The results show that B, C and N mono vacancies make the BCN a conductive material whereas its pristine form is a direct bandgap semiconductor. SW defects in BCN retain a high elastic modulus comparable to its pristine form, whereas the mono vacancies show a considerable decrease in the elastic moduli. By applying uniaxial tensile loading in MD simulations, we found that the tensile strength decreases in presence of any type defects, however a higher elastic modulus is observed when SW defects are present.
||Planned: Supplemental Proceedings volume