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In this work, to probe the charge transfer mechanism of methylammonium lead triiodide (CH3NH3PbI3), we have used density functional theory (DFT) and time-dependent density functional theory (TDDFT). We investigate ground and excited states optimized geometry, UV-vis spectrum and vibrational frequencies of CH3NH3PbI3 molecule. It is observed that in an excited state, the structural change is mostly localized in PbI3 part of the molecule. Mulliken charge analysis shows that lead (Pb) atom acquires a maximum positive charge and all iodine ato
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