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.
