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The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…
The tunability of the optical properties of lead halide perovskite nanocrystals makes them highly appealing for applications. Both, halide anion exchange and quantum confinement pave the way for tailoring their band gap energy. For…
The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites A$B$O$_3$, makes them a material family of interest in many research areas, but the drastically different electronic structures…
Increasing photovoltaic conversion efficiency, or PCE, has proven to be a critical factor in the transition to renewable energy. There exist strong interdependencies between the perovskite crystals and multijunction architectures within…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Perovskite oxides ABO$_3$ containing heavy B-site elements are a class of candidate materials to host topological metals with a large spin-orbit interaction. In contrast to the band insulator BaSnO$_3$, the semimetal BaPbO$_3$ is proposed…
We develop techniques to study the temperature dependent localization, thermalization, and the effects of phonon scattering on the excitons in halide perovskites from the analysis of the emission spectra. The excitonic Urbach edge, when…
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including optical properties (e.g. exciton binding energies), defect…
With the development of modern nanoscience and nanotechnology, Bi1-xSbx can be synthesized into different nanoscale and nanostructured forms, including thin films, nanowires, nanotubes, nanoribbons, and many others. However, due to the…
Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…
Metal halide perovskites are attracting tremendous interest for a variety of optoelectronic applications. The ability to tune the perovskite bandgap by tweaking the chemical compositions opens up new applications as coloured emitters and as…
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…
The assignment of an exact space group to the tetragonal CH$_3$NH$_3$PbI$_3$ perovskite structure is experimentally challenging and controversial in the literature. Average orientation of the methylammonium ion that gives symmetry to the…
Halide pervoskites are an important class of semiconducting materials which hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…
Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted…
We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…
We present a time-domain technique based on rapid bias polarity switching (BiPS) to probe charge transport and near-surface defects in halide perovskite single crystals. The method exploits interfacial extraction barriers, which cause…