Predicting band alignments and structural interdependence in 2D hybrid organic inorganic halide lead perovskites from First-Principles Calculations
ORAL
Abstract
Authors: Sampreeti Bhattacharya, Yosuke Kanai
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.
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.
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Presenters
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Sampreeti Bhattacharya
Univ of NC - Chapel Hill, University of North Carolina at Chapel Hill
Authors
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Sampreeti Bhattacharya
Univ of NC - Chapel Hill, University of North Carolina at Chapel Hill
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Yosuke Kanai
Univ of NC - Chapel Hill, Department of Chemistry, University of North Carolina at Chapel Hill, University of North Carolina at Chapel Hill