相关论文: Capturing Excitonic Effects in Lead Iodide Perovsk…
The excitons in the orthorhombic phase of the perovskite CH$_3$NH$_3$PbI$_3$ are studied using the effective mass approximation. The electron-hole interaction is screened by a distance-dependent dielectric function, as described by the…
Excitonic effects due to the correlation of electrons and holes in excited states of matter dominate the optical spectra of many interesting materials. They are usually studied in the long-wavelength limit. Here we investigate excitons at…
Dimensionality engineering in A$_{n+1}$B$_n$X$_{3n+1}$ Ruddlesden-Popper (RP) perovskite phases has emerged as a promising strategy to enhance optoelectronic properties. These properties are highly material-dependent, requiring detailed…
Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model,…
Efficient charge separation at the interfaces between the perovskite and with the carrier transport layers is crucial for perovskite solar cells to achieve high power conversion efficiency. We systematically investigate the hole injection…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
Photo- and charge-carrier induced ion migration is a major challenge when utilizing metal halide perovskite semiconductors for optoelectronic applications. For mixed iodide/bromide perovskites, the compositional instability due to light- or…
A lead-free, completely inorganic, and non-toxic Cs2TiBr6-based double perovskite solar cell (PSC) was simulated via SCAPS 1-D. La-doped BaSnO3 (LBSO) was applied as the electron transport layer (ETL) unprecedentedly in the simulation study…
Lead halide perovskites (LHPs) are promising materials for opto-electronics and photovoltaics, thanks to favorable characteristics and low manufacturing costs enabled by solution processing. In light of this, it is crucial to assess the…
The outstanding performance of organic-inorganic metal trihalide solar cells benefits from the exceptional photo-physical properties of both electrons and holes in the material. Here, we directly probe the free-carrier dynamics in Cs-doped…
Metal halide perovskite solar cells have gained widespread attention due to their high efficiency and high defect tolerance. The absorbing perovskite layer is as a mixed electron-ion conductor that supports high rates of ion and charge…
Owing to their exceptional semiconducting properties, hybrid inorganic-organic perovskites show great promise as photovoltaic absorbers. In these materials, long-range diffusion of charge carriers allows for most of the photogenerated…
Nitride perovskites are an emerging class of materials predicted to exhibit diverse functional properties, yet remain underexplored due to synthesis challenges of oxygen-free nitrides. Recently, LaMoN$_3$ has been reported as an oxygen-free…
Two dimensional materials and their heterostructures constitute a promising platform to study correlated electronic states as well as many body physics of excitons. Here, we present experiments that unite these hitherto separate efforts and…
Two-dimensional group-VI transition metal dichalcogenide semiconductors, such as MoS2, WSe2 and others, exhibit strong light-matter coupling and possess direct band gaps in the infrared and visible spectral regimes, making them potentially…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
We present a unified ab-initio study of electronic and optical properties of TiO2 rutile and anatase phases, with a combination of Density Functional Theory and Many Body Perturbation Theory techniques. The consistent treatment of…
Light-harvesting devices made from PbS quantum dot (QD) absorbers are one of the many promising technologies of third-generation photovoltaics. Their simple, solution-based fabrication together with a highly tunable and broad light…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
Solution-processed, lead halide-based perovskite solar cells have overcome important challenges over the recent years, offering low-cost and high solar power conversion efficiencies. However, they still undergo unoptimized light collection…