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Condens. Matter 2018, 3(4), 34;

Bandgap Tunability in a One-Dimensional System

Department of Physics, Indian Institute of Technology Ropar, Nangal Road, Rupnagar, Punjab 140001, India
Manufacturing Flagship, CSIRO, Lindfield West, New South Wales 2070, Australia
School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane, Queensland 4000, Australia
Department of Chemistry, Indian Institute of Technology Ropar, Rupnagar, Punjab 140001, India
Department of Physics, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India
Author to whom correspondence should be addressed.
Received: 20 September 2018 / Revised: 18 October 2018 / Accepted: 20 October 2018 / Published: 22 October 2018
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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. View Full-Text
Keywords: density functional theory; bandgap; polymers; nanoribbons; one-dimensional systems density functional theory; bandgap; polymers; nanoribbons; one-dimensional systems

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Wadhwa, P.; Kumar, S.; Kumar, T.D.; Shukla, A.; Kumar, R. Bandgap Tunability in a One-Dimensional System. Condens. Matter 2018, 3, 34.

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