The elastic behavior of a material can be a powerful tool to decipher thermal transport. In
thermoelectrics, measuring the elastic moduli—directly tied to sound velocity—is critical to …

The family of spinel compounds is a large and important class of multifunctional materials of
general formulation AB2X4 with many advanced applications in energy and optoelectronic …

Thermoelectric (TE) materials with rattling model show ultralow lattice thermal conductivity
for high-efficient energy conversion between heat and electricity. In this work, by analysis of …

Semiconducting inorganic materials with band gaps ranging between 0 and 5 eV constitute
major components in electronic, optoelectronic and photovoltaic devices. Since the band …

Sensitive, high photoresponse and energy-saving detectors are urgently required to monitor
solar-blind UV signals. The impressive advantages of Ga2O3 in this field give rise to …

We investigate the structural, electronic, vibrational, power, and transport properties of the β
allotrope of Ga 2 O 3 from first principles. We find phonon frequencies and elastic constants …

Metal halide perovskites (MHPs) combine extraordinary optoelectronic properties with
chemical and mechanical properties not found in their semiconductor counterparts. For …

First-principles calculations based on density-functional theory have become an established
theoretical characterization toolkit to understand and predict the structural and functional …

There is widespread interest in reaching the practical efficiency of cadmium telluride (CdTe)
thin-film solar cells, which suffer from open-circuit voltage loss due to high surface …

ABSTRACT Gallium oxide (Ga2O3) is a promising semiconductor for next-generation high-
power electronics due to its ultra-wide bandgap and high critical breakdown field. To utilize …