Dissertation (Msc Chemistry)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