相关论文: Screening Promising Thermoelectric Materials in Bi…
Thermoelectric materials, which can convert waste heat into electricity or act as solid-state Peltier coolers, are emerging as key technologies to address global energy shortages and environmental sustainability. However, discovering…
Improving energy efficiency by recovering waste heat and providing thermal protection is of high technological importance. This work investigates the chalcogenide compounds CdGa2Te4 and ZnGa2Te4 using density functional theory and…
Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) was predicted theoretically by Lindsay et. al in 2013, countless studies have zeroed in on this particular material. Most recently, c-BAs has been confirmed…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
The replacement of the existing endcap calorimeter in the Compact Muon Solenoid (CMS) detector for the high-luminosity LHC (HL-LHC), scheduled for 2027, will be a high granularity calorimeter. It will provide detailed position, energy, and…
The design of uranium-based thermoelectric materials presents a novel and intriguing strategy for directly converting nuclear heat into electrical power. Using high-level first-principles approach combined with accurate solution of…
In this paper, we have built a numerical p-n Si/GaAs heterojunction model using a quantum-mechanical tunneling theory with various quantum tunneling interfacial materials including two-dimensional semiconductors such as hexagonal boron…
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of…
We present measurements of the low temperature thermal conductivity for materials useful in the construction of cryogenic supports for scientific instrumentation and in the fabrication of flat flexible cryogenic cabling. The materials we…
Increased power density in modern microelectronics has led to thermal management challenges which can cause degradation in performance and reliability. In many high-power electronic devices, the power consumption and heat removal are…
A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify…
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
Second-order nonlinear optical materials enable frequency doubling of light (second-harmonic generation, SHG), which is essential for optoelectronic applications ranging from materials characterization to quantum technologies. However,…
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…
The main aim of this study is to scrutinize promising plasmonic materials by understanding their electronic structure and correlating them to the optical properties of selected refractory materials. For this purpose, the electronic and…
Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…
Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. Here, the thermoelectric…