Data available at materials.hybrid3.duke.edu/materials/dataset/365

Reference: C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, V. Blum, "Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites", Physical Review Letters 121, 146401-1  (2018)

Origin: experimental
Sample type: single crystal

Physical property: band gap (fundamental), eV

Geometry optimized with PBE


Geometry optimized with PBE+MBD


Geometry optimized with PBE+TS


