Moderate band gap and high stabilities are key properties in (opto) electronic devices
application. Based on first-principles calculations, we predicted an ultrathin two-dimensional …

Inspired by the successful synthesis of bulk ScSI in a recent work [Ferrenti et al., Chem.
Mater. 34, 5443 (2022) 10.1021/acs. chemmater. 2c00318], we have systematically …

Using first-principles calculations and the electron–phonon Wannier and Boltzmann
transport equation, the electronic and lattice transport properties along with thermoelectric …

Recently, the FeOCl-type two-dimensional materials have attracted significant attention
owing to their versatile applications in fields such as thermoelectricity and photocatalysis …

Two-dimensional (2D) semiconductors with excellent electronic and optical properties
provide a great prospect for the fundamental research and application for the next …

Wide-band-gap two-dimensional semiconductors have extensive applications in high-power
electronics and optoelectronics in the blue to ultraviolet region. In this study, we investigate …

Bi2WO6 has been actively investigated as a viable photocatalysis substitute for TiO2. This
along with progress in designing qubit hosts using W5+ centers encourages the …

The geometric and electronic properties of the recently emerged two-dimensional material
ScSI substitutionally doped by Ti atoms in one atomic layer are studied employing density …

Iron oxychloride (FeOCl) is a unique layered material with tunable electronic properties. The
conventional synthetic route of chemical vapor transition involves a thermodynamics-driven …