Arsenene

/Tag: Arsenene

Testing topological protection of edge states in hexagonal quantum spin Hall candidate materials

2018-10-23T16:34:39+00:00October 23rd, 2018|Categories: Publications|Tags: , |

Author(s): Fernando Dominguez, Benedikt Scharf, Gang Li, Jörg Schäfer, Ralph Claessen, Werner Hanke, Ronny Thomale, and Ewelina M. HankiewiczWe analyze the detailed structure of topological edge mode protection occurring in hexagonal quantum spin Hall (QSH) materials. We focus on bismuthene, antimonene, and arsenene on a SiC substrate, which, due to their large bulk gap, may offer new opportunities for room-temperature QSH applications. …[Phys. Rev. B 98, 161407(R)] Published Tue Oct 23, 2018

Published in: "Physical Review B".

Tunable electronic and magneto-optical properties of monolayer arsenene: From $mathrm{G}{mathrm{W}}_{0}$ approximation to large-scale tight-binding propagation simulations

2018-09-11T16:33:12+00:00September 11th, 2018|Categories: Publications|Tags: , |

Author(s): Jin Yu, Mikhail I. Katsnelson, and Shengjun YuanMonolayers of the group called VA elements have attracted great attention with the rising of black phosphorus. Here, we derive a simple tight-binding model for monolayer grey arsenic, referred to as arsenene (ML-As), based on the first-principles calculations within the partially self-consistent GW0…[Phys. Rev. B 98, 115117] Published Tue Sep 11, 2018

Published in: "Physical Review B".

Mobility of 2D materials from first principles in an accurate and automated framework. (arXiv:1808.10808v1 [cond-mat.mtrl-sci])

2018-09-03T02:29:16+00:00September 3rd, 2018|Categories: Publications|Tags: , |

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary conditions in the third direction. The materials are charged by field-effect via the presence of planar counter-charges. In this approach, we obtain electron-phonon matrix elements in which dimensionality and doping effects are inherently accounted for, without the need for post-processing corrections. The framework shows some unexpected consequences, such as an increase of electron-phonon coupling with doping in transition-metal dichalcogenides. We use symmetries and define pockets of relevant electronic states to limit the number of phonons to compute; the integrodifferential Boltzmann transport equation is then linearized and solved beyond the relaxation-time approximation. We apply the entire protocol to a set of much studied materials with diverse electronic and vibrational band structures: electron-doped MoS 2 , WS 2 , WSe 2 , phosphorene and arsenene, and hole-doped phosphorene. Among these, hole-doped phosphorene is found to have the highest mobility, with a room temperature value around 600 cm$^2cdot$V$^{-1}cdot$s$^{-1}$. We identify the factors that affect most the phonon-limited mobilities, providing a broader understanding of the driving forces behind high-mobility in two-dimensional materials.

Published in: "arXiv Material Science".

Tunable electronic and magneto-optical properties of monolayer arsenene from GW approximation to large-scale tight-binding simulations. (arXiv:1806.04444v1 [cond-mat.mtrl-sci])

2018-06-13T02:29:27+00:00June 13th, 2018|Categories: Publications|Tags: , , |

Monolayers of group VA elements have attracted great attention with the rising of black phosphorus. Here, we derive a simple tight-binding model for monolayer grey arsenic, referred as arsenene (ML-As), based on the first-principles calculations within the partially self-consistent GW0 approach. The resulting band structure derived from the six p-like orbitals coincides with the quasi-particle energy from GW0 calculations with a high accuracy. In the presence of a perpendicular magnetic field, ML-As exhibits two sets of Landau levels linear with respect to the magnetic field and level index. Our numerical calculation of the optical conductivity reveals that the obtained optical gap is very close to the GW0 value and can be effectively tuned by external magnetic field. Thus, our proposed TB model can be used for further large-scale simulations of the electronic, optical and transport properties of ML-As.

Published in: "arXiv Material Science".

Testing Topological Protection of Edge States in Hexagonal Quantum Spin Hall Candidate Materials. (arXiv:1803.02648v1 [cond-mat.mes-hall])

2018-03-08T19:58:46+00:00March 8th, 2018|Categories: Publications|Tags: , |

Due to their large bulk band gap, bismuthene, antimonene, and arsenene on a SiC substrate offer intriguing new opportunities for room-temperature quantum spin Hall (QSH) applications. Although edge states have been observed in the local density of states (LDOS) of bismuthene/SiC, there has been no experimental evidence until now that they are spin-polarized and topologically protected. Here, we show that for experimentally relevant armchair nanoribbons, we find a distinct behavior of the gap induced in the QSH edge states for out-of-plane magnetic fields (a few meV) versus in-plane magnetic fields (negligible gap) which is the hallmark of their topological origin. Further, we predict experimentally testable fingerprints of this behavior in the LDOS and in ballistic magnetotransport. While we focus on bismuthene/SiC, our main findings are also applicable to other hexagonal QSH systems.

Published : "arXiv Mesoscale and Nanoscale Physics".

Chemical intuition for high thermoelectric performance in monolayer black phosphorus, [small alpha]-arsenene and aW-antimonene

2018-01-30T15:18:08+00:00January 30th, 2018|Categories: Publications|Tags: , , |

J. Mater. Chem. A, 2018, 6,2018-2033DOI: 10.1039/C7TA09480A, PaperBo Peng, Hao Zhang, Hezhu Shao, Ke Xu, Gang Ni, Jing Li, Heyuan Zhu, Costas M. SoukoulisWe approach two-dimensional thermoelectric material design by using chemical intuition.The content of this RSS Feed (c) The Royal Society of

Published in: "Journal of Materials Chemistry A".

Electronic and magnetic properties of 3D transition-metal atom adsorbed arsenene

2018-01-29T12:30:01+00:00January 29th, 2018|Categories: Publications|Tags: |

To utilize arsenene as the electronic and spintronic material, it is important to enrich its electronic properties and induce useful magnetic properties in it. In this paper, we theoretically studied the electronic and magnetic properties of arsenene functionalized by 3D transition-metal (TM) atoms ([email protected]). Although pristine arsenene is a nonmagnetic material, the dilute magnetism can be produced upon TM atoms chemisorption, where the magnetism mainly originates from TM adatoms. We find that the magnetic properties can be tuned by a moderate external strain. The chemisorption of 3D TM atoms also enriches the electronic properties of arsenene, such as metallic, half-metallic, and semiconducting features. Interestingly, we can classify the semiconducting feature into three types according to the band-gap contribution of spin channels. On the other hand, the chemisorption properties can be modified by introducing monovacancy defect in arsenene. Present results suggest that TM-adsor…

Published in: "Nanotechnology".

Electronic and magnetic properties of 3D transition-metal atom adsorbed arsenene

2018-01-29T12:30:01+00:00January 29th, 2018|Categories: Publications|Tags: |

To utilize arsenene as the electronic and spintronic material, it is important to enrich its electronic properties and induce useful magnetic properties in it. In this paper, we theoretically studied the electronic and magnetic properties of arsenene functionalized by 3D transition-metal (TM) atoms ([email protected]). Although pristine arsenene is a nonmagnetic material, the dilute magnetism can be produced upon TM atoms chemisorption, where the magnetism mainly originates from TM adatoms. We find that the magnetic properties can be tuned by a moderate external strain. The chemisorption of 3D TM atoms also enriches the electronic properties of arsenene, such as metallic, half-metallic, and semiconducting features. Interestingly, we can classify the semiconducting feature into three types according to the band-gap contribution of spin channels. On the other hand, the chemisorption properties can be modified by introducing monovacancy defect in arsenene. Present results suggest that TM-adsor…

Published in: "Nanotechnology".

Tuning electronic and optical properties of arsenene/C 3 N van der Waals heterostructure by vertical strain and external electric field

2018-01-11T16:30:21+00:00January 11th, 2018|Categories: Publications|Tags: , |

Searching for new van der Waals (vdW) heterostructure with novel electronic and optical properties is of great interest and importance for the next generation of devices. By using first-principles calculations, we show that the electronic and optical properties of the arsenene/C 3 N vdW heterostructure can be effectively modulated by applying vertical strain and external electric field. Our results suggest that this heterostructure has an intrinsic type-II band alignment with an indirect bandgap of 0.16 eV, facilitating the separation of photogenerated electron–hole pairs. The bandgap in the heterostructure can be tuned from 0–0.35 eV via the strain, experiencing an indirect-to-direct bandgap transition. Moreover, the bandgap of the heterostructure varies linearly with respect to a moderate external electric field, and the semiconductor-to-metal transition can be realized in the presence of a strong electric field. The calculated band alignment and the optical absorptio…

Published in: "Nanotechnology".

Superconductivity in electron-doped arsenene. (arXiv:1801.00545v1 [cond-mat.supr-con])

2018-01-03T19:59:17+00:00January 3rd, 2018|Categories: Publications|Tags: , , , |

Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We find that the strong superconducting pairing interaction results mainly from the $p_z$-like electrons of arsenic atoms and the $A_1$ phonon mode around the $K$ point, and the superconducting transition temperature can be as high as 30.8 K in the arsenene with 0.2 doped electrons per unit cell and 12% applied biaxial tensile strain. This transition temperature is about ten times higher than that in the bulk arsenic under high pressure. It is also the highest transition temperature that is predicted for electron-doped two-dimensional elemental superconductors, including graphene, silicene, phosphorene, and borophene.

Published in: "arXiv Material Science".

Coexistence of Co doping and strain on arsenene and antimonene: tunable magnetism and half-metallic behavior

2018-01-03T10:28:59+00:00January 3rd, 2018|Categories: Publications|Tags: , |

RSC Adv., 2018, 8,1320-1327DOI: 10.1039/C7RA11163K, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Yungang Zhou, Geng Cheng, Jing LiEffectively modulating the magnetism of two-dimensional (2D) systems is critical for the application of magnetic nanostructures in quantum

Published in: "RSC Advances".

Chemical intuition for high thermoelectric performance in monolayer black phosphorus, [small alpha]-arsenene and aW-antimonene

2017-11-21T23:18:20+00:00November 21st, 2017|Categories: Publications|Tags: , , |

J. Mater. Chem. A, 2017, Accepted ManuscriptDOI: 10.1039/C7TA09480A, PaperBo Peng, Hao Zhang, Hezhu Shao, Ke Xu, Gang Ni, Jing Li, Heyuan Zhu, Costas SoukoulisIdentifying materials with intrinsically high thermoelectric performance remains a challenge even with the aid of a high-throughput search. Here, using

Published in: "Journal of Materials Chemistry A".

Modulating the electronic and optical properties of monolayer arsenene phases by organic molecular doping

2017-11-15T10:31:47+00:00November 15th, 2017|Categories: Publications|Tags: |

Recently, arsenene monolayer structure of the arsenic with two phases has displayed semiconducting behavior. We have systematically investigated the electronic and optical properties of single-layer arsenene with two types of functionalized organic molecules; an electrophilic molecule [tetracyanoquinodimethane (TCNQ)] and a nucleophilic molecule [tetrathiafulvalene (TTF)], as an electron acceptor and electron donor, respectively. The interfacial charge transfer between the arsenene monolayer and TCNQ/TTF molecules extensively reduces the band gap of arsenene and accordingly resulted in a p- or n-type semiconducting behavior, respectively. We have also performed the interfacial charge transfer from organic molecules to monolayer arsenene and vice versa. The interfacial surface molecular modification has established an efficient way to develop the light harvesting of arsenene in different polarization directions. Our theoretical investigation suggests that such n- and p-type arsen…

Published in: "Nanotechnology".

Tunable electronic and magnetic properties of arsenene nanoribbons

2017-11-08T08:29:02+00:00November 8th, 2017|Categories: Publications|Tags: |

RSC Adv., 2017, 7,51935-51943DOI: 10.1039/C7RA05137A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Lei Ao, Anh Pham, Xia Xiang, Frank Klose, Sean Li, Xiaotao ZuPossible schematic structures of the arsenene nanoribbon.The content of this RSS Feed

Published in: "RSC Advances".

Large magneto-optical effects in hole-doped blue phosphorene and gray arsenene

2017-11-03T14:24:16+00:00November 3rd, 2017|Categories: Publications|Tags: , |

Nanoscale, 2017, Advance ArticleDOI: 10.1039/C7NR05088G, PaperXiaodong Zhou, Wanxiang Feng, Fei Li, Yugui YaoBlue phosphorene (BP) and gray arsenene (GA), consisting of phosphorus and arsenic atoms in two-dimensional (2D) low-buckled honeycomb lattices, respectively, have received great interest because of their excellent electronic and optoelectronic

Published in: "RSC Nanoscale".

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