Journal
CHEMPHYSCHEM
Volume 15, Issue 17, Pages 3733-3741Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402428
Keywords
computational chemistry; hybrid perovskites; materials science; photovoltaics; quantum wells
Funding
- GENCI-CINES/IDRIS grant [2013-c2013096724]
- Agence Nationale pour la Recherche (PEROCAI project) [ANR-10-04]
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Layered hybrid organic perovskites (HOPs) structures are a class of low-cost two-dimensional materials that exhibit outstanding optical properties, related to dielectric and quantum confinement effects. Whereas modeling and understanding of quantum confinement are well developed for conventional semiconductors, such knowledge is still lacking for 2D HOPs. In this work, concepts of effective mass and quantum well are carefully investigated and their applicability to 2D HOPs is discussed. For ultrathin layers, the effective-mass model fails. Absence of superlattice coupling and importance of non-parabolicity effects prevents the use of simple empirical models based on effective masses and envelope function approximations. An alternative method is suggested in which 2D HOPs are treated as composite materials, and a first-principles approach to the calculation of band offsets is introduced. These findings might also be relevant for other classes of layered 2D functional materials.
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