Journal
MATERIALS LETTERS
Volume 202, Issue -, Pages 89-95Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.matlet.2017.05.064
Keywords
Organics semiconductors; Optical materials; Optoelectronics properties; Electronics properties; Non-linearity; Thermodynamics properties
Funding
- Council of Scientific and Industrial Research (CSIR), India through Emeritus Professor scheme [21 (0582)/03/EMR-II]
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In this work we have theoretically determined the optoelectronic and thermodynamic properties of the donor-acceptor molecule 4-[2-(2-N, N-dihydroxy amino thiophene)vinyl] benzanamine and study the influence of the position of the hydroxyl group on some of the optoelectronic properties. The results obtained from the B3LYP, B3PW91 and RHF methods by employing the 6-311++G** basis set show that 4-[2-(2-N, N-dihydroxy amino thiophene)vinyl] benzanamine and N, N-dihydroxy-4[2-(2-amino thiophene) vinyl] benzanamine are semiconductor materials with good optoelectronic properties and may have applications in thin films, photonics, electronics, optoelectronics, etc. We also observed that the position of the hydroxyl group in the molecules influences their optoelectronic and thermodynamic properties. (C) 2017 Elsevier B.V. All rights reserved.
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