Computational Modelig of Layered Biphenylene Networks and their Heterostructures

Biphenylene network of group-IV elements is a new class of 2D materials which has been experimentally shown to be stable for carbon based structures. Combinations of these biphenylene networks with each other as well as with previously known materials will lead to a variety of new materials with distinct properties. In this talk, we will show results obtained from quantum chemical computational simulations to predict and design heterojunctions of biphenylene materials for specific application. In specific, a metallic carbon monolayer in the biphenylene network becomes an insulator upon hydrogenation. Patterned dehydrogenation of this can offer a variety of intriguing functionalities. Composite structures constituted by alternating stripes of hydrogenated regions with different repeat periodicity and chirality display topological properties and can form heterostructures with a tunable band-lineup or Schottky barrier height. Alternating arrangements of these stripes of finite size enable one to also construct double barrier resonant tunneling structures and 2D, lateral nanocapacitors with high gravimetric capacitance for an efficient energy storage device. By controlled removal of H atom from a specific site or dehydrogenation of an extended zone, one can achieve antidoping or construct 0D quantum structures like antidots, antirings/loops, and supercrystals, the energy level spacing of which can be controlled with their geometry and size for optoelectronic applications. We will present the variation of optical and electronic properties of these materials under external strain and how they can be engineered to improve overall thermoelectric and transport properties.