Bandgap Tunability in a One-Dimensional System

Abstract

The ability to tune the gaps of direct bandgap materials has tremendous potential for applications in the fields of LEDs and solar cells. However, lack of reproducibility of bandgaps due to quantum confinement observed in experiments on reduced dimensional materials, severely affects tunability of their bandgaps. In this article, we report broad theoretical investigations of direct bandgap one-dimensional functionalized isomeric system using their periodic potential profile, where bandgap tunability is demonstrated simply by modifying the potential profile by changing the position of the functional group in a periodic supercell. We found that bandgap in one-dimensional isomeric systems having the same functional group depends upon the width and depth of the deepest potential well at global minimum and derived correlations are verified for known synthetic as well as natural polymers (biological and organic), and also for other one-dimensional direct bandgap systems. This insight would greatly help experimentalists in designing new isomeric systems with different bandgap values for polymers and one-dimensional inorganic systems for possible applications in LEDs and solar cells.