Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering
arXiv:1810.07297 · doi:10.1016/j.commatsci.2022.111649
Abstract
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron- nitiride (BN) and graphene monolayers on band-gap and energy stability of organic-inorganic halide perovskites. We found that MAPbI3ML deposited on BN-ML shows room temperature stability (-25 meV~300K) with an optimal bandgap of ~1.6 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 x 104 cm-1 achieved at 2.8 eV photon energy. On the basis of our calculations, we suggest that the encapsulation of an organic-inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.
19 pages (single sided), 5 figures, 1 Table
References in corpus (9)
- Atomically thin MoS2: A new direct-gap semiconductor
- BoltzTraP. A code for calculating band-structure dependent quantities
- Anomalous Lattice Vibrations of Single and Few-Layer MoS2
- Substrate-induced band gap opening in epitaxial graphene
- Perovskite-perovskite tandem photovoltaics with optimized bandgaps
- Identifying defect-tolerant semiconductors with high minority carrier lifetimes: Beyond hybrid lead halide perovskites
- Evolution of Interlayer Coupling in Twisted MoS2 Bilayers
- Revealing the role of organic cations in hybrid halide perovskites CH3NH3PbI3
- Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites