Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, density-functional theory (DFT) with the Hubbard U correction (DFT+U) applied to band edge states is a computationally tractable approach to improve the accuracy of band gap predictions beyond that of DFT calculations based on (semi)local functionals. At variance with DFT approximations, which are not intended to describe optical band gaps and other excited-state properties, DFT+U can be interpreted as an approximate spectral-potential method when U is determined by imposing the piecewise linearity of the total energy with respect to electronic occupations in the Hubbard manifold (thus removing self-interaction errors in this subspace), thereby providing a (heuristic) justification for using DFT+U to predict band gaps. However, it is still frequent in the literature to determine the Hubbard U parameters semiempirically by tuning their values to reproduce experimental band gaps, which ultimately alters the description of other total-energy characteristics. Here, we present an extensive assessment of DFT+U band gaps computed using self-consistent ab initio U parameters obtained from density-functional perturbation theory to impose the aforementioned piecewise linearity of the total energy. The study is carried out on 20 compounds containing transition-metal or p-block (group III-IV) elements, including oxides, nitrides, sulfides, oxynitrides, and oxysulfides. By comparing DFT+U results obtained using nonorthogonalized and orthogonalized atomic orbitals as Hubbard projectors, we find that the predicted band gaps are extremely sensitive to the type of projector functions and that the orthogonalized projectors give the most accurate band gaps, in satisfactory agreement with experimental data. This work demonstrates that DFT+U may serve as a useful method for high-throughput workflows that require reliable band gap predictions at moderate computational cost.

Oxides containing metals or metalloids from the $p$ block of the periodic table (e.g., $\mathrm{In}$, $\mathrm{Sn}$, $\mathrm{Sb}$, $\mathrm{Pb}$, and $\mathrm{Bi}$) are of technological interest as transparent conductors and light absorbers for solar-energy conversion due to the tunability of their electronic conductivity and optical absorption. Comparatively, these oxides have found limited applications in hydrogen photoelectrolysis, primarily due to their high electronegativity, which impedes electron transfer for reducing protons into hydrogen. We have shown recently that inserting $s$-block cations into $p$-block metal oxides is effective at lowering electronegativities while affording further control of band gaps. Here, we explain the origins of this dual tunability by demonstrating the mediator role of $s$-block cations in modulating orbital hybridization while not contributing to frontier electronic states. From this result, we carry out a comprehensive computational study of 109 ternary oxides of $s$- and $p$-block metal elements as candidate photocatalysts for solar hydrogen generation. We down-select the most desirable materials using band gaps and band edges obtained from Hubbard-corrected density-functional theory, with Hubbard parameters computed entirely from first principles, evaluate the stability of these oxides in aqueous conditions, and characterize experimentally four of the remaining materials, synthesized with high phase uniformity, to validate and further develop the computational models. We thus propose nine oxide semiconductors, including $\mathrm{Cs}\mathrm{In}$${}_3$$\mathrm{O}$${}_5$, $\mathrm{Sr}$${}_2$$\mathrm{In}$${}_2$$\mathrm{O}$${}_5$, and $\mathrm{KSbO}$${}_2$, which, to the extent of our literature review, have not been previously considered as water-splitting photocatalysts.

Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology based on high-accuracy r²SCAN and HSE calculations in density functional theory. Using this method, we identify ten already synthesized materials between the inverse perovskite family, the barium silver pnictide family, the alkaline pnictide family, and ZnSnAs₂ as top candidates. Among these, ZnSnAs₂ emerges as the most promising candidate due to its experimentally verified band gap of 0.74 eV at 0 K and its cost-effective synthesis through Bridgman growth. BaAgP also shows potential with an HSE-calculated band gap of 0.64 eV, although further experimental validation is required. Lastly, we discover an additional material, Ca₃BiP, which has not been previously synthesized, but exhibits a promising optical spectra and a band gap of 0.56 eV. The method applied in this work is sufficiently general to screen wider bandgap materials in high-throughput and now extended to narrow-band gap materials.

We perform the first high-throughput search and evaluation of materials that can serve as excellent low-mass dark matter detectors. Using properties of close to 1000 materials from the Materials Project database, we project the sensitivity in dark matter parameter space for experiments constructed from each material, including both absorption and scattering processes between dark matter and electrons. Using the anisotropic materials in the dataset, we further compute the level of daily modulation in interaction rates and the resulting directional sensitivities, highlighting materials with prospects to detect the dark matter wind. Our methods provide the basic tools for the data-driven design of dark matter detectors, and our findings lay the groundwork for the next generation of highly optimized direct searches for dark matter as light as the keV scale. This represents a major step in the application of results from condensed matter physics to dark matter search design.

Inclusion of cerium (Ce) oxide particles as an abrasive into chemical mechanical planarization (CMP) slurries has become popular for wafer fabs below the 45nm technology node due to better polishing quality and improved CMP selectivity. Transmission electron microscopy (TEM) has difficulties finding and identifying Ce-oxide residuals due to the limited region of analysis unless dedicated efforts to search for them are employed. This article presents a case study that proved the concept in which physical evidence of Ce-rich particles was directly identified by analytical TEM during a CMP tool qualification in the early stage of 20nm node technology development. This justifies the need to setup in-fab monitoring for trace amounts of CMP residuals in Si-based wafer foundries. The fact that Cr resided right above the Ce-O particle cluster, further proved that the Ce-O particles were from the wafer and not introduced during the sample preparation.