Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications

Author:

Chaudhry Aijaz Rasool1ORCID,Obaidat Yahia A. H.1,Muhammad Shabbir2,DaifAllah Saifedin Y.3,Haq Bakhtiar Ul4

Affiliation:

1. Department of Physics, College of Science, University of Bisha, P. O. Box 334, Bisha 61922, Saudi Arabia

2. Department of Chemistry, College of Science, King Khalid University, P. O. Box 9004, Abha 61413, Saudi Arabia

3. Department of Chemistry, College of Science, University of Bisha, P. O. Box 551, Bisha 61922, Saudi Arabia

4. Faculty of Science Education, Jeju National University, Jeju 63243, Republic of Korea

Abstract

Thiophene-based small molecules COMP.1 and COMP.2 are explored for optical, electronic and photophysical properties by using theoretical approach. The density functional theory (DFT) at B3LYP/6-31G** level of theory is used to optimize both molecules COMP.1 and COMP.2 at ground state, while for excited state, the time-dependent DFT (TD-DFT) is utilized at the same level of theory. The optoelectronic and photophysical parameters specify that these materials would be good charge transport materials. Computed global reactivity descriptors indicate that COMP.2 T is more stable exhibiting smaller chemical reactivity. High electron mobility of COMP.1 as 0.78[Formula: see text]cm[Formula: see text]V[Formula: see text]s[Formula: see text] revealing that COMP.1 might be good n-type material. COMP.1 has been anticipated to be a decent n-type material as compared to COMP.2 and might be good material for solar cell applications.

Funder

University of Bisha

Publisher

World Scientific Pub Co Pte Ltd

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

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