Publication Date


Document Type


Committee Members

Amir Farajian (Advisor), Hong Huang (Committee Member), Nikolai Priezjev (Committee Member)

Degree Name

Master of Science in Renewable and Clean Energy Engineering (MSRCE)


Despite the impressive success of perovskite-based hybrid solar cells, their widespread usage has been limited partially owing to stability issues under working environmental conditions. Among these, the effects of humidity are some of the most significant. Water intercalation generally degrades the material, shortens its useful life, and reduces the efficiency of photovoltaic energy conversion. Understanding the reasons for these effects can be achieved through detailed and accurate atomic-scale analysis. Here, we study water intercalation at the interfaces of perovskite-based hybrid solar cell material and TiO2 electrode. Accurate ab initio computer simulations are used to obtain structural and electronic properties. We systematically investigate interfacial geometry and determine the most stable configurations for different orientations of TiO2 (001) surface and different layers of hybrid organic-inorganic tetragonal perovskite lead Iodide. We also determine water adsorption characteristic on reconstructed TiO2 and hybrid perovskite surfaces. These are then used to obtain the most stable interfacial configurations upon water intercalation. Based on the obtained electronic properties we compare interface functionality with and without water and discuss consequent effects on solar cell performance.

Page Count


Department or Program

Department of Mechanical and Materials Engineering

Year Degree Awarded