Related papers: Wenzhou TE: a first-principles calculated thermoel…
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…
Thermal energy can be directly converted to electrical energy as a result of thermoelectric effects. Because this conversion realises clean energy technology, such as waste heat recovery and energy harvesting, substantial efforts have been…
Thermoelectric semiconducting materials are often evaluated by their figure-of-merit, zT. However, by using zT as the metric for showing improvements, it is not immediately clear whether the improvement is from an enhancement of the…
High throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and non-toxic thermoelectric materials. Large efforts to implement machine-learning techniques coupled to materials…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
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…
A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…
A first-principles informed approach to the calculation of Lorenz numbers for complex thermoelectric materials is presented and discussed. Example calculations illustrate the importance of using accurate band structures and energy-dependent…
Based on simplified one-dimensional steady-state analysis of thermoelectric phenomena and on analogies between thermal and electrical domains, we propose both lumped and distributed parameter electrical models for thermoelectric devices.…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal…