Phononic properties are commonly studied by calculating force constants using the density
functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of …

Graphene's success has led to the theoretical prediction and experimental synthesis of
various 2D carbon-based allotropes. To explore the mechanical, structural, electronic, and …

It is well-known that the calculation of thermal conductivity using classical molecular
dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic …

Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed, and its
reliable stability has been previously predicted. Irida-G is a flat sheet topologically arranged …

Extracting reliable information on certain physical properties of materials, such as thermal
transport, can be computationally very demanding. Aiming to overcome such difficulties in …

Both thermodynamic stability and high thermoelectric figure of merit are required for organic
thermoelectric materials for practical application. However, it is extremely time-consuming to …

Abstract Two-dimensional (2D) thermoelectric (TE) materials which have the figure of merit
ZT that is greater than 1.0 at room temperature would be highly desirable in energy …

Two-dimensional materials have unusual properties and promise applications in
nanoelectronics, spintronics, photonics,(electro) catalysis, separations, and elsewhere. Most …

The distinctive multi-ring structure and remarkable electrical characteristics of biphenylene
render it a material of considerable interest, notably for its prospective utilization as an …

A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon
(MAC). Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and …