| About this Abstract |
| Meeting |
MS&T23: Materials Science & Technology
|
| Symposium
|
Ceramics and Glasses Modeling by Simulations and Machine Learning
|
| Presentation Title |
Comparison of Core Level Chemical Shift in CH3NH3PbBr3 Perovskite Due to Surface Terminations and Orientations of CH3NH3 Ion |
| Author(s) |
Prakash Khanal, Alisha Adhikari, Marton Kollar, Endre Horvath, Laszlo Forro, Matthias Muntwiler, J. Hugo Dil, Andrew P. Weber , Paul Rulis |
| On-Site Speaker (Planned) |
Prakash Khanal |
| Abstract Scope |
Hybrid organic-inorganic perovskites are known as highly favorable active materials in solar cells. The role of local (dis)order in the optoelectronic properties of these materials still remains unclear. To understand the effect of change in the local environment in this presentation I will discuss the sensitivity of X-ray spectroscopies to the local chemical environments around the surfaces of CH3NH3PbBr3. These findings will be supported by the use of an all-electron density functional theory-based method to study the chemical shifts of core orbital energies due to orientation disorder of the organic cation in bulk CH3NH3PbBr3 and in PbBr2 and CH3NH3 terminated slabs of CH3NH3PbBr3(001). The comparison of the core energy levels’ N 1s, C 1s, Pb 4f, and Br 3d in four computational models predicts the comparable order of chemical shift as reported in experimental results. The significant changes in the spectra are observed as a function of experimental geometry. |