Atomically Thin Arsenene and Antimonene: Semimetal–Semiconductor and Indirect–Direct Band‐Gap Transitions

Zhang, Shengli; Zhong, Yan; Li, Yafei; Chen, Zhongfang; Zeng, Haibo

doi:10.1002/ange.201411246

Cited by 450 publications

(285 citation statements)

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“…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 .…”

Section: Introductionmentioning

confidence: 99%

Carbon phosphide monolayers with superior carrier mobility

2016

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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.

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Section: Introductionmentioning

confidence: 99%

Carbon phosphide monolayers with superior carrier mobility

2016

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“…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.…”

Section: Introductionmentioning

confidence: 99%

Stable single-layer structure of group-V elements

2016

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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.

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“…Phononic properties and thermal conductivity vary significantly from one 2D system to another [15][16][17][18] . For example, silicene has a buckled structure and a lower thermal conductivity 19,20 compared to graphene 12,21,22 .2D structures of arsenic and phosphorous have been recently investigated [23][24][25][26][27] . Arsenic and phosphorus are in the 5th group of the periodic table and both have different allotropes.…”

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confidence: 99%

Highly anisotropic thermal conductivity of arsenene: Anab initiostudy

et al. 2016

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Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using ab initio calculations. Solving the Boltzmann transport equation for phonons, we predict a highly anisotropic thermal conductivity, of 30.4 and 7.8 W/mK along the zigzag and armchair directions, respectively at room temperature. Our calculations reveal that phonons with mean free paths between 20 nm and 1 µm provide the main contribution to the large thermal conductivity in the zig-zag direction, mean free paths of phonons contributing to heat transport in the armchair directions range between 20 and 100 nm. The obtained low and anisotropic thermal conductivity, and feasibility of synthesis, in addition to other reports on high electron mobility, make arsenene a promising material for a variety of applications, including thermal management and thermoelectric devices. PACS numbers:The discovery of graphene as a stable atomically thin material has led to extensive investigation of similar 2D systems. Its properties such as high electron mobility 1 , and very high thermal conductivity 2-5 make graphene very appealing for applications in electronics, for packaging and thermal management 6-11 . The successful isolation of single-layer graphene fostered the search for further ultra-thin 2D structures, such as silicene, germanene, phosphorene, and transition metal dichalcogenides, e.g. MoS 2 and WS 2 12,13 . These materials are now considered for various practical usages due to their distinguished properties stemming from their low dimensionality. Thermal transport in 2D materials has recently attracted the attention of the scientific community, as anomalous heat conduction has been predicted to occur in systems with reduced dimensionality 14 . Phononic properties and thermal conductivity vary significantly from one 2D system to another [15][16][17][18] . For example, silicene has a buckled structure and a lower thermal conductivity 19,20 compared to graphene 12,21,22 .2D structures of arsenic and phosphorous have been recently investigated [23][24][25][26][27] . Arsenic and phosphorus are in the 5th group of the periodic table and both have different allotropes. Black phosphorus is a layered allotrope of phosphorus similar to graphite, and the stability of its single layer form, named phosphorene has been probed both theoretically and experimentally 13,28 . Gray arsenic is one of the most stable allotropes of arsenic with a buckled layered structure 27,29 . In addition, arsenic has an orthorhombic phase (puckered) similar to black phosphorus 23,25,26 , and its monolayer is called arsenene (see Fig. 1). Experimental observations have shown that gray arsenic undergoes a structural phase transition to the orthorhombic precursor of arsenene at temperatures of about T = 370 K 30 . As a monolayer arsenene has a direct band gap as opposed to the multilayer allotrope, which exhibits an indirect band gap of the order...

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Atomically Thin Arsenene and Antimonene: Semimetal–Semiconductor and Indirect–Direct Band‐Gap Transitions

Cited by 450 publications

References 32 publications

Carbon phosphide monolayers with superior carrier mobility

Carbon phosphide monolayers with superior carrier mobility

Stable single-layer structure of group-V elements

Highly anisotropic thermal conductivity of arsenene: Anab initiostudy

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