Abstract:In this express, we demonstrate few-layer orthorhombic arsenene is an ideal semiconductor. Due to the layer stacking, multilayer arsenenes always behave as intrinsic direct bandgap semiconductors with gap values of around 1 eV. In addition, these bandgaps can be further tuned in its nanoribbons.Based on the so-called acoustic phonon limited approach, the carrier mobilities are predicted to approach as high as several thousand square centimeters per volt-second and simultaneously exhibit high directional anisot… Show more
“…In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of carbon phosphide (CP) monolayer consisted of sp 2 hybridized C atoms and sp the gapless nature of group IV monolayers is one of the major obstacles for their applications in transistors. Recently, the group V elemental monolayers such as phosphorene 5,6 , arsenene 7,8 and antimonene 9,10 were established as promising 2D materials with electronic properties which are significantly different from those of the group IV elemental monolayers. For example, phosphorene is a direct band gap semiconductor with anisotropic electronic conductance and high hole mobility 5,11,12 .…”
Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of carbon phosphide (CP) monolayer consisted of sp 2 hybridized C atoms and sp 3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and β-CP with puckered and buckled surfaces, respectively are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest the binary CP monolayer to be yet unexplored 2D materials holding great promises for applications in high-performance electronics and optoelectronics.
“…In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of carbon phosphide (CP) monolayer consisted of sp 2 hybridized C atoms and sp the gapless nature of group IV monolayers is one of the major obstacles for their applications in transistors. Recently, the group V elemental monolayers such as phosphorene 5,6 , arsenene 7,8 and antimonene 9,10 were established as promising 2D materials with electronic properties which are significantly different from those of the group IV elemental monolayers. For example, phosphorene is a direct band gap semiconductor with anisotropic electronic conductance and high hole mobility 5,11,12 .…”
Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of carbon phosphide (CP) monolayer consisted of sp 2 hybridized C atoms and sp 3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and β-CP with puckered and buckled surfaces, respectively are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest the binary CP monolayer to be yet unexplored 2D materials holding great promises for applications in high-performance electronics and optoelectronics.
“…After the synthesis of very thin films of phosphorus [27] researchers started to seek similar structures in other group-V elements or pnictogens. Recent theoretical studies have predicted that nitrogen [28], phosphorus [29][30][31], arsenic [32][33][34][35], antimony [36][37][38][39], bismuth [40][41][42][43], and compounds of group-V elements [44] can form stable freestanding SL, planar as well as buckled honeycomb (b) structures similar to that of silicene and germanene and also other manifolds, such as SL symmetric (w) and asymmetric (aw) washboard structures, among others. These SL phases are named, respectively, nitrogene, phosphorene, arsenene, antimonene, and bismuthene.…”
In addition to stable single-layer buckled honeycomb and washboard structures of group-V elements (or pnictogens P, As, Sb, and Bi) we show that these elements can also form two-dimensional, single-layer structures consisting of buckled square and octagon rings. An extensive analysis comprising the calculation of mechanical properties, vibration frequencies, and finite-temperature ab initio molecular dynamics confirms that these structures are dynamically and thermally stable and suitable for applications at room temperature and above. All these structures are semiconductors with a fundamental band gap, which is wide for P but decreases with increasing row number. The effect of the spin-orbit coupling decreases the band gap and is found to be crucial for Sb and Bi. These results are obtained from first-principles calculations based on density functional theory.
“…A series of studies has explored the electronic properties of arsenene and antimonene [23][24][25][26][27][28][29][30][31][32]. Thermal transport, on the other hand, was addressed in Ref.…”
We study the thermoelectric properties of As and Sb monolayers (arsenene and antimonene) using density-functional theory and the semiclassical Boltzmann transport approach. The materials show large band gaps combined with low lattice thermal conductivities. Specifically, the small phonon frequencies and group velocities of antimonene lead to an excellent thermoelectric response at room temperature. We show that n-type doping enhances the figure of merit.
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