Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session U43: Computational design and discovery of novel materials V: Electronic structure
2:30 PM–5:30 PM,
Thursday, March 5, 2020
Room: 702
Sponsoring
Units:
DCOMP DMP
Chair: Vincent Crespi, Pennsylvania State University
Abstract: U43.00010 : Predicting band alignments and structural interdependence in 2D hybrid organic inorganic halide lead perovskites from First-Principles Calculations*
Presenter:
Sampreeti Bhattacharya
(Univ of NC - Chapel Hill)
Authors:
Sampreeti Bhattacharya
(Univ of NC - Chapel Hill)
Yosuke Kanai
(Univ of NC - Chapel Hill)
2D Hybrid organic inorganic perovskites (HOIP) have emerged as a promising class of materials for various optoelectronic and electronic devices. Using first-principles density functional theory calculations based on hybrid exchange-correlation functional with spin-orbit-coupling (SOC) and with van der Waals correction, we study structural and electronic/optical properties of these materials. We discuss the effects of spatial orientation of the organic layer (Phenyl ethyl ammonium- PEA) and of the inorganic layer on the band structure alignment. In particular, we will discuss the structural stability and the SOC induced band splitting and their interdependence at the molecular level.
*This work was financially supported by the NSF under Awards No. DMR-1728921.
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