Theoretical study of optoelectronic and thermodynamic properties of molecule 4-[2-(2-N,N-dihydroxy amino thiophene)vinyl]benzanamine: Influence of hydroxyl position

A density functional theory (DFT) study of the doping effect on 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

“…(1, 2, 3) given above. The electric polarization density values (P) of the doped molecules are on average three times higher than that of the initial molecule studied by F. Tchangnwa Nya et al [16]; similarly, the values of E, ε, n, D are much higher compare the results with the previous similar findings in previous works [15,42]. These results led us to conclude that the doping of these materials with chlorine and fluorine promotes the dynamics and distribution of charges within these molecules.…”

“…This led us to the conclusion that the optimized molecular systems are stable at all the level and basis set used. Thus, when we compare these interatomic distances and valence angle with those obtained in previous work on the DATVB undoped molecule [16], the values obtained after doping are clearly higher, this is certainly due to the addition of halogens in the systems which creates load shifting and makes the system attractive. So we can conclude that doping influences the structural geometry of these compounds.…”

“…A study of the optoelectronic, nonlinear optical and thermodynamic properties of the 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine (DATVB) (See Fig. 1) molecule was carried out by F. Tchangnwa Nya et al [16]. The results obtained show that this molecule has a gap energy E gap = 2.16 eV , a dipole moment µ = 2.88 Debye and a first order hyperpolarisability mol .10 −33 = 412.27esu which predisposes it for applications in electronics, optoelectronics and non-linear optics [16].…”

“…1) molecule was carried out by F. Tchangnwa Nya et al [16]. The results obtained show that this molecule has a gap energy E gap = 2.16 eV , a dipole moment µ = 2.88 Debye and a first order hyperpolarisability mol .10 −33 = 412.27esu which predisposes it for applications in electronics, optoelectronics and non-linear optics [16]. In order to design such high performance NLO materials, various strategies have been put forth for both organic and inorganic systems.…”

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

“…Because of high NLO susceptibilities, organic and metal-organic complexes are of great research interest [8][9][10]. To predict nonlinearity, researchers have studied various organic and organometallic molecular systems [11][12][13]. This continued interest in organometallic molecules for large NLO properties has been the motivation for the current work presented.…”