Band Gap tunability in One-dimensional system

TL;DR

This paper demonstrates that the bandgap of one-dimensional direct bandgap materials can be tuned by modifying the potential profile through the position of functional groups, aiding design for optoelectronic applications.

Contribution

It provides a theoretical method to tune bandgaps in 1D systems by changing functional group positions, applicable to polymers and inorganic systems.

Findings

Bandgap tunability achieved by modifying potential profiles.

Applicable to synthetic, natural, and inorganic 1D systems.

Guides experimental design for LEDs and solar energy applications.

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 letter, 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. It is 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 of various bandgap values for polymers and one-dimensional inorganic systems for LEDs applications, and for effectively harvesting energy in solar cells.