Publication Date


Document Type


Committee Members

Amir A. Farajian, Ph.D. (Advisor); Hong Huang, Ph.D. (Committee Member); Raghavan Srinivasan, Ph.D., P.E. (Committee Member)

Degree Name

Master of Science in Materials Science and Engineering (MSMSE)


Methylammonium lead triiodide (MAPbI3) has garnered attention due to their high solar cell efficiencies and low cost to manufacture, but commercialization is not yet possible owing to poor environmental stability. Thus, researchers seek ways which optimize the performance of the MAPbI3 solar cell by modifying the architecture and through interfacial engineering of the charge transport layers. Difficulties in understanding these devices arise from ion migration, charge separation and recombination, and metastable, thermally active precessions of the methylammonium (MA) moiety in the lead iodide framework. In this work, focus is given to the perovskite and an adsorbed monolayer, 2,3,4,5,6-pentafluorothiophenol (C6F5SH), which has demonstrated to increase environmental stability and solar cell efficiency when placed at the perovskite/hole transport layer interface. Utilizing a first principles approach, the interface of MAPbI3 and C6F5SH is explored using various metastable methylammonium orientations to understand the relative stability, electronic properties, bandgap, and infer impact on solar cell performance.

Page Count


Department or Program

Department of Mechanical and Materials Engineering

Year Degree Awarded


Creative Commons License

Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License.