DFT study of L-alanine’s Crystal, Molecule and Three Linear Molecules for Optoelectronic Behavior

N.T. Tayade¹ , A.T. Shende² , M.P. Tirpude³

Section:Research Paper, Product Type: Isroset-Journal
Vol.6 , Issue.4 , pp.23-27, Aug-2018

CrossRef-DOI:   https://doi.org/10.26438/ijsrpas/v6i4.2327

Online published on Aug 31, 2018

Copyright © N.T. Tayade, A.T. Shende, M.P. Tirpude . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
L-alanine requires more insight in terms of the optoelectronic properties as the organic devices. For that an electronic structure of the L-alanine using the density of state (DOS) and band structure have been calculated by the density functional theory (DFT) using the plane wave method. The unit cell crystal, single molecule and hydrogen bonding approach were investigated first in this work using GGA-PAW. The molecular orbitals were also examined using BL3YP functional for the hydrogen bonding between the amine and the carboxylic groups and found the bandgap energy comparable to the GGA-PAW case. The indirect band gap was obtained in the band-structure calculation. The effect of three linear molecules in x, y and z direction in a crystal was investigated and the significant variations found in DOS in all three cases of L-alanine. The present study predicted the longer length wire or tube structures are most useful as the outcome to make the good organic optoelectronic material.

Key-Words / Index Term :
L-alanine, Density of states, DFT, Energy bandgap, optoelectronics behavior

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