Related papers: Variable thermal transport in black, blue, and vio…
A Stillinger-Weber interatomic potential is parameterized for phosphorene. It well reproduces the crystal structure, cohesive energy and phonon dispersion predicted by first-principles calculations. The thermal conductivity of phosphorene…
Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we…
We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorous (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…
Black phosphorus (BP) has emerged as a promising candidate for next generation electronics and optoelectronics among the 2D family materials due to its extraordinary electrical/optical/optoelectronic properties. Interestingly, BP shows…
Black phosphorus (BP) has emerged as a direct-bandgap semiconducting material with great application potentials in electronics, photonics, and energy conversion. Experimental characterization of the anisotropic thermal properties of BP,…
We ascertain the anisotropic thermal conductivity of alumina passivated black phosphorus (BP), a reactive 2D nanomaterial with strong in-plane anisotropy. We measure the room temperature thermal conductivity by time-domain thermoreflectance…
Black phosphorus has been revisited recently as a new two-dimensional material showing potential applications in electronics and optoelectronics. Here we report the anisotropic in-plane thermal conductivity of suspended few-layer black…
Thermal conductivity of single layer black phosphorus (BP) is investigated by combining density functional calculations and Peierls-Boltzmann transport equation. Differing from isotropic and divergent thermal conductivities in…
Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated…
In this study, a newly pillared black phosphorene hybrid nanostructures (PBP) is constructed with its thermal stability as well as thermal conductivity are studied by performing equilibrium molecular dynamics simulation (EMD). The results…
To date, the intrinsic thermal conductivity tensor of bulk black phosphorus (BP), an important 2D material, is still unknown, since recent studies focus on BP flakes not on bulk BP. Here we report the anisotropic thermal conductivity tensor…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
Black phosphorus (BP), a two-dimensional (2D) van der Waals layered material composed of phosphorus atoms, has been one of the most actively studied 2D materials in recent years due to its tunable energy band gap (tunable even to a negative…
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…
Due to its corrugated hexagonal lattice structure, Black phosphorus (BP) has unique anisotropic physical properties, which provides an additional freedom for designing devices. Many body interactions, including interactions with phonon, is…
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…