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Chris J. Pickard – One of the best experts on this subject based on the ideXlab platform.

Georg Schusteritsch – One of the best experts on this subject based on the ideXlab platform.

  • Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material
    Nano letters, 2016
    Co-Authors: Georg Schusteritsch, Martin Uhrin, Chris J. Pickard
    Abstract:

    We propose here a two-dimensional Material based on a single layer of violet or Hittorf’s phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately 0.04 eV/atom to be created from its bulk structure, Hittorf’s phosphorus, or a binding energy of 0.3–0.4 J/m2 per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf’s phosphorus to be a wide band gap semiconductor with a direct band gap of approximately 2.5 eV, and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between 3000–7000 cm2 V–1 s–1. These combined properties make single-layered Hittorf’s phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating i…

  • single layered hittorf s phosphorus a wide bandgap high mobility 2D Material
    Nano Letters, 2016
    Co-Authors: Georg Schusteritsch, Chris J. Pickard, Martin Uhrin
    Abstract:

    We propose here a two-dimensional Material based on a single layer of violet or Hittorf’s phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately 0.04 eV/atom to be created from its bulk structure, Hittorf’s phosphorus, or a binding energy of 0.3–0.4 J/m2 per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf’s phosphorus to be a wide band gap semiconductor with a direct band gap of approximately 2.5 eV, and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between 3000–7000 cm2 V–1 s–1. These combined properties make single-layered Hittorf’s phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating i…

Martin Uhrin – One of the best experts on this subject based on the ideXlab platform.

  • Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material
    Nano letters, 2016
    Co-Authors: Georg Schusteritsch, Martin Uhrin, Chris J. Pickard
    Abstract:

    We propose here a two-dimensional Material based on a single layer of violet or Hittorf’s phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately 0.04 eV/atom to be created from its bulk structure, Hittorf’s phosphorus, or a binding energy of 0.3–0.4 J/m2 per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf’s phosphorus to be a wide band gap semiconductor with a direct band gap of approximately 2.5 eV, and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between 3000–7000 cm2 V–1 s–1. These combined properties make single-layered Hittorf’s phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating i…

  • single layered hittorf s phosphorus a wide bandgap high mobility 2D Material
    Nano Letters, 2016
    Co-Authors: Georg Schusteritsch, Chris J. Pickard, Martin Uhrin
    Abstract:

    We propose here a two-dimensional Material based on a single layer of violet or Hittorf’s phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately 0.04 eV/atom to be created from its bulk structure, Hittorf’s phosphorus, or a binding energy of 0.3–0.4 J/m2 per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf’s phosphorus to be a wide band gap semiconductor with a direct band gap of approximately 2.5 eV, and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between 3000–7000 cm2 V–1 s–1. These combined properties make single-layered Hittorf’s phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating i…

Changfeng Chen – One of the best experts on this subject based on the ideXlab platform.

  • Auxetic and Ferroelastic Borophane: A Novel 2D Material with Negative Possion’s Ratio and Switchable Dirac Transport Channels.
    Nano Letters, 2016
    Co-Authors: Liangzhi Kou, Chun Tang, Ziqi Sun, Changfeng Chen
    Abstract:

    Recently synthesized atomically thin boron sheets (that is, borophene) provide a fascinating template for new Material property discovery. Here, we report findings of an extraordinary combination of unusual mechanical and electronic properties in hydrogenated borophene, known as borophane, from first-principles calculations. This novel 2D Material has been shown to exhibit robust Dirac transport physics. Our study unveils that borophane is auxetic with a surprising negative Poisson’s ratio stemming from its unique puckered triangle hinge structure and the associated hinge dihedral angle variation under a tensile strain in the armchair direction. Our results also identify borophane to be ferroelastic with a stress-driven 90° lattice rotation in the boron layer, accompanied by a remarkable orientation switch of the anisotropic Dirac transport channels. These outstanding strain-engineered properties make borophane a highly versatile and promising 2D Material for innovative applications in microelectromechani…

  • Auxetic and ferroelastic borophane: A novel 2D Material with negative Possion’s ratio and switchable Dirac transport channels
    Science & Engineering Faculty, 2016
    Co-Authors: Liangzhi Kou, Chun Tang, Ziqi Sun, Changfeng Chen
    Abstract:

    Recently synthesized atomically thin boron sheets (that is, borophene) provide a fascinating template for new Material property discovery. Here, we report findings of an extraordinary combination of unusual mechanical and electronic properties in hydrogenated borophene, known as borophane, from first-principles calculations. This novel 2D Material has been shown to exhibit robust Dirac transport physics. Our study unveils that borophane is auxetic with a surprising negative Poisson’s ratio stemming from its unique puckered triangle hinge structure and the associated hinge dihedral angle variation under a tensile strain in the armchair direction. Our results also identify borophane to be ferroelastic with a stress-driven 90° lattice rotation in the boron layer, accompanied by a remarkable orientation switch of the anisotropic Dirac transport channels. These outstanding strain-engineered properties make borophane a highly versatile and promising 2D Material for innovative applications in microelectromechanical and nanoelectronic devices.

  • auxetic and ferroelastic borophane a novel 2D Material with negative possion s ratio and switchable dirac transport channels
    Science & Engineering Faculty, 2016
    Co-Authors: Liangzhi Kou, Chun Tang, Ziqi Sun, Changfeng Chen
    Abstract:

    Recently synthesized atomically thin boron sheets (that is, borophene) provide a fascinating template for new Material property discovery. Here, we report findings of an extraordinary combination of unusual mechanical and electronic properties in hydrogenated borophene, known as borophane, from first-principles calculations. This novel 2D Material has been shown to exhibit robust Dirac transport physics. Our study unveils that borophane is auxetic with a surprising negative Poisson’s ratio stemming from its unique puckered triangle hinge structure and the associated hinge dihedral angle variation under a tensile strain in the armchair direction. Our results also identify borophane to be ferroelastic with a stress-driven 90° lattice rotation in the boron layer, accompanied by a remarkable orientation switch of the anisotropic Dirac transport channels. These outstanding strain-engineered properties make borophane a highly versatile and promising 2D Material for innovative applications in microelectromechanical and nanoelectronic devices.

Abdelkader Kara – One of the best experts on this subject based on the ideXlab platform.

  • Silicene, a promising new 2D Material
    Progress in Surface Science, 2015
    Co-Authors: Hamid Oughaddou, Hanna Enriquez, Mohammed Rachid Tchalala, Handan Yildirim, Andrew J. Mayne, Azzedine Bendounan, Gérald Dujardin, Mustapha Ait Ali, Abdelkader Kara
    Abstract:

    Silicene is emerging as a two-dimensional Material with very attractive electronic properties for a wide range of applications; it is a particularly promising Material for nano-electronics in silicon-based technology. Over the last decade, the existence and stability of silicene has been the subject of much debate. Theoretical studies were the first to predict a puckered honeycomb structure with electronic properties resembling those of graphene. Though these studies were for free-standing silicene, experimental fabrication of silicene has been achieved so far only through epitaxial growth on crystalline surfaces. Indeed, it was only in 2010 that researchers presented the first experimental evidence of the formation of silicene on Ag(1 1 0) and Ag(1 1 1), which has launched silicene in a similar way to graphene. This very active field has naturally led to the recent growth of silicene on Ir(1 1 1), ZrB2(0 0 0 1) and Au(1 1 0) substrates. However, the electronic properties of epitaxially grown silicene on metal surfaces are influenced by the strong silicene-metal interactions. This has prompted experimental studies of the growth of multi-layer silicene, though the nature of its “silicene” structure remains questionable. Of course, like graphene, synthesizing free-standing silicene represents the ultimate challenge. A first step towards this has been reported recently through chemical exfoliation from calcium disilicide (CaSi2). In this review, we discuss the experimental and theoretical studies of silicene performed to date. Special attention is given to different experimental studies of the electronic properties of silicene on metal substrates. New avenues for the growth of silicene on other substrates with different chemical characteristics are presented along with foreseeable applications such as nano-devices and novel batteries.