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Electronic properties of 2{\it H}-stacking bilayer MoS measured by terahertz time-domain spectroscopy
Xingjia Cheng, Wen Xu, Hua Wen +4
Bilayer (BL) molybdenum disulfide (MoS) is one of the most important electronic structures not only in valleytronics but also in realizing twistronic systems on the basis of th…
Ion exchange in atomically thin clays and micas
Yi-Chao Zou, Lucas Mogg, Nick Clark +13
Clays and micas are receiving attention as materials that, in their atomically thin form, could allow for novel proton conductive, ion selective, osmotic power generation, or solve…
Prevalence of oxygen defects in an in-plane anisotropic transition metal dichalcogenide
Ryan Plumadore, Mehmet Baskurt, Justin Boddison-Chouinard +7
Atomic scale defects in semiconductors enable their technological applications and realization of novel quantum states. Using scanning tunneling microscopy and spectroscopy complem…
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization
Tribhuwan Pandey, Lucian Covaci, Francois M. Peeters
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dep…
PAI-graphene: a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones
Xin Chen, Adrien Bouhon, Linyang Li +2
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag…
Proton and Li-Ion Permeation through Graphene with Eight-Atom-Ring Defects
Eoin Griffin, Lucas Mogg, Guang-Ping Hao +21
Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries and Stone-Wales defects a…
Two-dimensional covalent crystals by chemical conversion of thin van der Waals materials
Vishnu Sreepal, Mehmet Yagmurcukardes, Kalangi S. Vasu +14
Most of the studied two-dimensional (2D) materials have been obtained by exfoliation of van der Waals crystals. Recently, there has been growing interest in fabricating synthetic 2…
Electrically controlled water permeation through graphene oxide membranes
K. -G. Zhou, K. S. Vasu, C. T. Cherian +14
Developing 'smart' membranes that allow precise and reversible control of molecular permeation using external stimuli would be of intense interest for many areas of science: from p…
Quantum anomalous Hall effect in stable 1T-YN monolayer with a large nontrivial band gap and high Chern number
Xiangru Kong, Linyang Li, Ortwin Leenaerts +3
The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Us…
Nitrogenated, Phosphorated and Arsenicated Monolayer Holey Graphenes
Mehmet Yagmurcukardes, Seyda Horzum, Engin Torun +2
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (CN) [Mahmood \textit{et al., Nat. Comm.}, 2015, \textbf{6}, 6486]…
Pentagonal Monolayer Crystals of Carbon, Boron Nitride, and Silver Azide
M. Yagmurcukardes, H. Sahin, J. Kang +3
In this study we present a theoretical investigation of structural, electronic and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-BN$…
Stable Half-Metallic Monolayers of FeCl
E. Torun, H. Sahin, S. K. Singh +1
The structural, electronic and magnetic properties of single layers of Iron Dichloride (FeCl) were calculated using first principles calculations. We found that the 1T phase…
Hexagonal AlN: Dimensional-Crossover-Driven Bandgap Transition
C. Bacaksiz, H. Sahin, H. D. Ozaydin +3
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al. Appl. Phys. Lett. 103, 251605 (2013)] we investigate structural, electro…
Electronic properties of graphene nano-flakes: Energy gap, permanent dipole, termination effect and Raman spectroscopy
Sandeep Kumar Singh, M. Neek-Amal, F. M. Peeters
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are cons…
Stone-Wales Defects in Silicene: Formation, Stability and Reactivity of Defect Sites
Hasan Sahin, Jozef Sivek, Shuang Li +2
During the synthesis of ultra-thin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological d…
Anomalous Raman Spectra and Thickness Dependent Electronic properties of WSe2
H. Sahin, S. Tongay, S. Horzum +5
Typical Raman spectra of transition metal dichalcogenides (TMDs) display two prominent peaks, E2g and A1g, that are well separated from each other. We find that these modes are deg…
Adsorption of Alkali, Alkaline Earth and Transition Metal Atoms on Silicene
Hasan Sahin, Francois M. Peeters
The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-pr…
Vibrational properties of nanographene
Sandeep Kumar Singh, F. M. Peeters
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potenti…
Adsorption of titanium and titanium dioxide on graphene: n and p-type doping
Jozef Sivek, Ortwin Leenaerts, Bart Partoens +1
Ab initio calculations within the density-functional theory formalism are performed to investigate the ground state, electric charge doping, and electronic properties of titanium a…
Effect of grain boundary on the buckling of graphene nanoribbons
M. Neek-Amal, F. M. Peeters
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We found that whe…
Strain-induced band gaps in bilayer graphene
B. Verberck, B. Partoens, F. M. Peeters +1
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atom…
First-principles investigation of bilayer fluorographene
Jozef Sivek, Ortwin Leenaerts, Bart Partoens +1
\textit{Ab initio} calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene…
Vibrational properties of graphene fluoride and graphane
H. Peelaers, A. D. Hernández-Nieves, O. Leenaerts +2
The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp3 bonded derivatives of graphene have different phonon di…
Landau levels and magnetopolaron effect in dilute GaAs:N
P. M. Krstajić, M. Helm, F. Peeters
The magnetic-field dependence of the energy spectrum of GaAs doped with nitrogen impurities is investigated. Our theoretical model is based on the phenomenological Band Anticrossin…