Exploring 2D topological nanomaterials using first-principles density functional theory
Emergence has been the driving concept that led to the discovery of a plethora of new condensed phases of matter and materials. Here, we use first-principles calculations to explore topological 2D materials which rose as one of the remarkable materials with promising technological applications. This talk aims to illustrate the role of emergence through the discovery of topological and magnetic phases in a diverse class of materials — MXenes, transition metal pnictogen honeycomb structures, and zigzag-edged triangular graphene molecules. We discuss the rigorous search for quantum spin Hall insulating phases which host time-reversal symmetry-protected edge states. Moreover, altering the geometric structure and chemical composition can strongly change the physical properties which may lead to quantum anomalous Hall and magnetic phases. It is essential to explore and understand the nature of these phases as it is key to the progression of knowledge in physics and the development of next-generation electronics for a sustainable future.