Related papers: Anisotropic and high thermal conductivity in monol…
Both the intrinsic anisotropic optical materials and fullerene-assembled 2D materials have attracted a lot of interests in fundamental science and potential applications. The synthesis of a monolayer (ML) fullerene makes the combination of…
Two-dimensional fullerene networks have recently attracted increasing interest due to their diverse bonding topologies and mechanically robust architectures. In this work, we develop an accurate machine-learned potential NEP-C$_{24}$ for…
We report the discovery of an ultra-stable antiferromagnetic two-dimensional (2D) CrF3 phase that is energetically more favorable than the traditionally assumed hexagonal structure. Using first-principles calculations and evolutionary…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
Hexagonal boron nitride (h-BN) has received great interest in recent years as a wide bandgap analog of graphene-derived systems. However, the thermal transport properties of h-BN, which can be critical for device reliability and…
Ballistic transport characteristics of metal-oxide semiconductor field effect transistors (MOSFETs) based on anisotropic two-dimensional (2-D) materials monolayer HfS2 and phosphorene are explored through quantum transport simulations. We…
We developed a novel contactless frequency-domain approach to study thermal transport, which is particularly convenient when thermally anisotropic materials are considered. The method is based on a similar line-shaped heater geometry as…
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of…
Thermally conductive polymers are of fundamental interest and can also be exploited in thermal management applications. Recent studies have shown stretched polymers can achieve high thermal conductivity. However, the transport mechanisms of…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
Long-distance propagation of heat carriers is essential for efficient heat dissipation in microelectronics. However, in dielectric nanomaterials, the primary heat carriers - phonons - can propagate ballistically only for hundreds of…
The anisotropic thermal conductivity and the phonon mean free path (mfp) in monoclinic $\beta$-Ga$_2$O$_3$ single crystals and homoepitaxial films of several $\mu$m were determined using the 3$\omega$-method in the temperature range from…
Transition metal dichalcogenide (TMD) alloys have attracted great interests in recent years due to their tunable electronic properties, especially the semiconductor-metal phase transition, along with their potential applications in…
Heat management becomes more and more critical, especially in miniaturized modern devices, so the exploration of highly thermally conductive materials with electrical insulation and favorable mechanical properties is of great importance.…
Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…
Semi-crystalline polymers have been shown to have greatly increased thermal conductivity compared to amorphous bulk polymers due to effective heat conduction along the covalent bonds of the backbone. However, the mechanisms governing the…