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Article
Open AccessFull charge incorporation in ab initio simulations of two-dimensional semiconductor-based devices
Quantum transport simulations based on the non-equilibrium Green’s function formalism require accurate integration of the charges in the system. We demonstrate our implementation of a full charge integration s...
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Article
Open AccessFerromagnetism in two-dimensional metal dibromides induced by hole-do**
Using spin-polarized first-principles calculations based on density functional theory, we study the stability, electronic properties and magnetic behavior induced by hole-do** of two-dimensional (2D) PbBr2 and ...
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Article
Open AccessFundamentals of low-resistive 2D-semiconductor metal contacts: an ab-initio NEGF study
Metal contacts form one of the main limitations for the introduction of 2D materials in next-generation scaled devices. Through ab-initio simulation techniques, we shed light on the fundamental physics and scr...
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Article
Open AccessHole-do** induced ferromagnetism in 2D materials
Two-dimensional (2D) ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices. Yet, 2D materials with intrinsic ferromagnetism are scarce. Hereby, high-th...
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Article
Open AccessTwo dimensional V2O3 and its experimental feasibility as robust room-temperature magnetic Chern insulator
The possibility of dissipationless chiral edge states without the need of an external magnetic field in the quantum anomalous Hall effect (QAHE) offers a great potential in electronic/spintronic applications. ...
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Article
Erratum to: Silicene on non-metallic substrates: Recent theoretical and experimental advances
The name of the second author in the original version of this article was unfortunately wrongly written on page 1169.
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Article
Silicene on non-metallic substrates: Recent theoretical and experimental advances
Silicene, the silicon counterpart of graphene, has been successfully grown on metallic substrates such as Ag(111), ZrB2(0001), and Ir(111) surfaces. However, characterization of its electronic structure is hamper...
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Article
Predicting 2D silicon allotropes on SnS2
A first principles study on the stability and structural and electronic properties of two-dimensional silicon allotropes on a semiconducting layered metal-chalcogenide compound, namely SnS2, is performed. The int...
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Article
Buckled two-dimensional Xene sheets
The current state-of-the-art and possible future developments on two-dimensional silicene, germanene, and stanene sheets (called 2D-Xenes), and their ligand-functionalized derivatives (Xanes), are discussed.
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Article
Silicene nanoribbons on transition metal dichalcogenide substrates: Effects on electronic structure and ballistic transport
The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work, a silicene armchair nanoribbon of width W and van der Waals-bonded to different transi...
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Article
Topological to trivial insulating phase transition in stanene
Electronic properties of stanene, the Sn counterpart of graphene are theoretically studied using first-principles simulations. The topological to trivial insulating phase transition induced by an out-of-plane ...
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Chapter
Interaction Between Silicene and Non-metallic Surfaces
Silicene has so far been successfully grown on metallic substrates, like Ag(111), ZrB2(0001) and Ir(111) surfaces. However, characterization of its is hampered by the metallic substrate. In addition, potential ...
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Article
Open AccessThe rise of silicene
Silicene is the silicon counterpart of graphene, that is, it consists of a single layer of Si atoms arranged in a hexagonal network. This new two-dimensional material, first predicted by theory, has been recen...
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Article
Vibrational properties of silicene and germanene
The structural and vibrational properties of two-dimensional hexagonal silicon (silicene) and germanium (germanene) are investigated by means of first-principles calculations. It is predict that the silicene (...
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Chapter
High Mobility Channels
The need for high-κ gate dielectrics and metal gates for advanced integrated circuits has re-opened the door to germanium and III–V compounds as potential replacements for silicon channels, offering the possib...
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Article
Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2
The electronic properties of two-dimensional honeycomb structures of molybdenum disulfide (MoS2) subjected to biaxial strain have been investigated using first-principles calculations based on density functional ...
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Article
Quantum Simulation of C-V and I-V Characteristics in Ge and III-V Materials/High-κ MOS Devices
We present a one-dimensional simulation study of the capacitance-voltage (C-V) and current-voltage (I-V) characteristics in MOS devices with high mobility semiconductors (Ge and III-V materials) and non-conven...
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Article
High Mobility Channel Materials and Novel Devices for Scaling of Nanoeelectronics beyond the Si Roadmap
The use of high mobility channel materials such as Ge and III/V compounds and some novel device concepts are being explored for future CMOS applications. Various passivation schemes are investigated for the Ge...
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Article
Surface Defects and Passivation of Ge and III–V Interfaces
The need for high-κ gate dielectrics and metal gates in advanced integrated circuits has reopened the door to Ge and III–V compounds as potential replacements for silicon channels, offering the possibility to ...
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Article
Modeling Soft Breakdown of Ultra-Thin Gate Oxide Layers
The time-dependent dielectric breakdown of MOS capacitors with ultra-thin gate oxide layers is investigated. After the occurrence of soft breakdown, the gate current increases by 3 to 4 orders of magnitudes an...
