Density functional theory (DFT) studies for molecular design, electronic and hole transport properties of 1, 3, 5 – tris (diphenylamino) benzene derivatives in perovskite solar cells

Riwa, Irene

dc.creator	Riwa, Irene
dc.date	2022-02-28T11:40:50Z
dc.date	2022-02-28T11:40:50Z
dc.date	2021
dc.date.accessioned	2022-10-20T13:14:43Z
dc.date.available	2022-10-20T13:14:43Z
dc.identifier	Riwa, I. (2021) Density functional theory (DFT) studies for molecular design, electronic and hole transport properties of 1, 3, 5 – tris (diphenylamino) benzene derivatives in perovskite solar cells(Master's dissertation). The University of Dodoma, Dodoma.
dc.identifier	http://hdl.handle.net/20.500.12661/3352
dc.identifier.uri	http://hdl.handle.net/20.500.12661/3352
dc.description	Dissertation (Msc Chemistry)
dc.description	Theoretical calculations on the electronic and hole transport properties of 1, 3, 5 – tris (diphenylamino) benzene (TDAB) and derivatives obtained from mono, di, and tri addition of the selected electron donating and withdrawing groups as hole transport material (HTM) in Perovskite solar cell (PSC), have been studied by employing DFT and TD-DFT methods both in gas and solvent phase. It was found that the dihedral angles and HOMO energy increased with increasing electron donating ability of the added group, and molecule tT-TDAB had the HOMO energy of -5.39eV, which matched correctly with MAPbI3 valence band energy of -5.44eV. Molecular descriptors were also calculated to understand the charge transfer dynamics of the TDAB and derivatives where tAl-TDAB showed outstanding results by having the lowest ionization potential (IP) (5.66eV), chemical potential (μ) (-3.99eV), global hardness (η) (1.678eV) and the highest electrophilicity index(ω) (4.74eV) compared to all designed TDAB derivatives. The addition of electron withdrawing groups was observed to cause a significant red shifted maximum absorption than electron donating groups. Mono-, di-, and tri- addition of aldehyde group gave higher values of maximum absorbance in both gas and solvent with a broad absorption range in the order of mono < di < tri. Molecule dM-TDAB displayed the lowest hole reorganisation energy of 0.159eV, the highest hole transfer integral of 0.114eV was obtained by mA-TDAB and the highest hole transfer rate attained in the study was 1.89x1013s-1 by molecule mF-TDAB which was having a lower electron transfer rate, and the lowest was 3.081x1011 s-1attained by mF-TDAB
dc.language	en
dc.publisher	The University of Dodoma
dc.subject	Density functional theory
dc.subject	DFT
dc.subject	Molecular design
dc.subject	Hole transport properties
dc.subject	perovskite solar cells
dc.title	Density functional theory (DFT) studies for molecular design, electronic and hole transport properties of 1, 3, 5 – tris (diphenylamino) benzene derivatives in perovskite solar cells
dc.type	Dissertation