Here we report first-principles calculations for isolated monolayers of the organometallic halide perovskites (C4H9NH3)2MX2Y2, where M = Pb, Ge, Sn and X,Y = Cl, Br, I. The band gaps computed using the GLLB-SC functional are found to be in excellent agreement with experimental photoluminescence data for the already synthesized perovskites. Finally, we study the effect of different defects on the band structure. We find that the most common defects only introduce shallow or no states in the band gap, indicating that these atomically thin 2D perovskites are likely to be defect tolerant.
Mohnish Pandey, Karsten W. Jacobsen and Kristian S. Thygesen
J. Phys. Chem. Lett., 2016, 7 (21), pp 4346–4352
DOI: 10.1021/acs.jpclett.6b01998
Publication Date (Web): October 19, 2016
Read the publication