The recent rise of computational, data-driven research has significant potential to accelerate
materials discovery. Automated workflows and materials databases are being rapidly …

Transparent conducting materials (TCMs) are crucial in the operation of modern opto-
electronic devices, combining the lucrative properties of optical transparency and electronic …

Motivated by the synthesized Cu 4 Ti Se 4 with ultralow room-temperature thermal
conductivity [Angew. Chem., Int. Ed. 60, 9106 (2021)], we systematically investigate its …

EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …

Photocatalytic water splitting can produce hydrogen in an environmentally friendly way and
provide alternative energy sources to reduce global carbon emissions. Recently, monolayer …

IV-VI2 ternary chalcogenides are gaining attention as earth-abundant, nontoxic, and air-
stable absorbers for photovoltaic applications. However, the semiconductors explored thus …

We employ first-principles calculations combined with self-consistent phonon theory and
Boltzmann transport equations to investigate the thermal transport and thermoelectric …

Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …

Multicomponent inorganic compounds containing post-transition-metal cations such as Sn,
Pb, and Bi are a promising class of photocatalysts, but their structure–property relationships …

P-type do** of ultrawide-bandgap semiconductors, which are the key materials for
fabrication of next-generation high-performance optoelectronic and electronic devices, is …