The accuracy of the interatomic potential functions employed in molecular dynamics (MD)
simulation is one of the most important challenges of this technique. In contrast, the high …

Accurate evaluation of the thermal conductivity of a material can be a challenging task from
both experimental and theoretical points of view. In particular for the nanostructured …

One of the ultimate goals of computational modeling in condensed matter is to be able to
accurately compute materials properties with minimal empirical information. First-principles …

The rapid progress of high-performance microelectronic devices underscores the urgent
necessity to develop materials possessing superior thermal conductivity for effectively …

Using the study of first principles, the structural, electronic, and transport characteristics of a
monolayer graphene supercell doped with germanium are investigated. The effect of dopant …

Most recently, F-diamane monolayer was experimentally realized by the fluorination of
bilayer graphene. In this work we elaborately explore the electronic and thermal conductivity …

With the development of chip technology, the density of transistors on integrated circuits is
increasing and the size is gradually shrinking to the micro-/nanoscale, with the consequent …

Conventionally, graphene is a poor thermoelectric material with a low figure of merit (ZT) of
10–4–10–3. Although nanostructuring was proposed to improve the thermoelectric …

First-principles simulations are utilised for computing the structural, electronic, and transport
characteristics of pure graphene and graphene doped with aluminium and phosphorus. The …

With the incorporation of microparticles in composite materials becoming increasingly
widespread, it is important to study the effect of the thermophysical properties and thermal …