Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

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Halide perovskite nanocrystals are promising materials for optoelectronic applications. Metal doping provides an avenue to boost their performance further, e.g., by enhancing light emission, or to provide additional functionalities, such as nanoscale magne ...

This thesis uses femtosecond laser spectroscopy in studying strong correlation in condensed matters that are pertinent to future technology: a wide bandgap perovskite and a quantum material, with the employment of ultrafast time-resolved spectroscopy in th ...

We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

Interface engineering has proven to be an effective approach for passivating interfacial imperfections to mitigate non-radiative recombination, but the subpar interface quality between the perovskite and the charge transport layer has hindered advancements ...

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

Perovskite solar cells (PSCs) have garnered significant attention within the photovoltaic research community due to their remarkable progress in just one decade. Among the device configurations, the p-i-n structured PSC offers several advantages, including ...

Chirality, a basic property of symmetry breaking, is crucial for fields such as biology and physics. Recent advances in the study of chiral systems have stimulated interest in the discovery of symmetry-breaking states that enable exotic phenomena such as s ...

In this work, we provide a mechanistic understanding of the degradation of perovskite solar cells in operation by focusing on methylammonium lead triiodide (CH3NH3PbI3 or MAPbI3) and tracking the evolution of electronic defects via photo-induced current tr ...

A deep understanding of how solution-processed solar cells (SSCs) perform under varying temperatures and irradiance is crucial for their optimal design, synthesis, and use. However, current partial spectral characterization, primarily below the band gap wa ...

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

Transparent electrodes with high conductivity and mechanical robustness are essential for flexible opto-electronic applications. Indium tin oxide (ITO) single layers have long been considered as unsuitable for flexible applications due to their brittleness ...

Electric vehicles (EVs) currently dominate the sales in the automotive market. A big leap in this market can be made by developing a photovoltaic product that can be integrated to an EV, as it can boost the driving range of the EV while reducing the chargi ...

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

Photovoltaic (PV) technology is necessary for global decarbonization. However, one of the challenges of the technology is that its land use may conflict with other space demands. Building-integrated photovoltaic (BIPV) is a solution to efficiently use the ...

Agrivoltaic systems are characterized by the co-existence of photovoltaic panels on agricultural land, allowing simultaneous solar energy and food production without need for further land. Agrivoltaic installations alter the local microclimatic conditions ...

Carbon perovskite solar cells (C-PSCs) represent a promising photovoltaic (PV) technology that addresses the long-term operating stability needed to compete with commercial Si solar cells. However, the poor interface contacts between the carbon electrode a ...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

In the context of perovskite solar cells (PSCs), enhancing device performance often involves adding a small excess of lead iodide (PbI2) to the precursor solution. However, the presence of unreacted PbI2 can lead to accelerated degradation compromising lon ...

The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences─epitaxial tensile strain versus oxygen octahed ...

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

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Metal Doping of Strongly Confined Halide Perovskite Nanocrystals under Ambient Conditions

Investigating Non-equilibrium Physics in Wide Bandgap Semiconductors and Quantum Materials via Ultrafast Spectroscopy

Optical Spatial Dispersion Via Wannier Interpolation

Localized Tunneling 1D Perovskitoid Passivated Contacts for Efficient and Stable Perovskite Solar Modules

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

Structural divergence of molecular hole selective materials for viable p-i-n perovskite photovoltaics: a comprehensive review

Spin polarization detection via chirality-induced tunnelling currents in indium selenide

Tracking deep-level defects in degrading perovskite solar cells with a multifactorial approach

Solar photons beyond the band gap wavelengths: their effect on solution-processed solar cells

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

Texture-enhanced Mechanical Stability of Transparent Electrodes for Flexible Optoelectronics with Near-infrared Response

Stress tolerance of lightweight glass-free PV modules for vehicle integration

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

Advanced Manufacturing and Characterization of Building-Integrated Photovoltaic Modules

Controls of Ecohydrological Grassland Dynamics in Agrivoltaic Systems

High-Efficiency Carbon Perovskite Solar Cells via Cathode Interface Engineering by using CuPc Hole-Transporting Layers

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

First-principles Hubbard parameters with automated and reproducible workflows

Supramolecular interactions using β-cyclodextrin in controlling perovskite solar cell performance

Engineering Symmetry Breaking Interfaces by Nanoscale Structural-Energetics in Orthorhombic Perovskite Thin Films