A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility

A Honeycomb BeN2 Sheet with a Desirable Direct Band Gap and High Carrier Mobility

(2016) Cunzhi Zhang et al.   Journal of Physical Chemistry Letters

FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal

(2016) Haijun Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition

(2016) Fengxian Ma et al.   NANO LETTERS

Mn2C monolayer: a 2D antiferromagnetic metal with high Néel temperature and large spin–orbit coupling

(2016) Lin Hu et al.   Nanoscale

Predicting a new phase (T′′) of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition

(2016) Fengxian Ma et al.   Nanoscale

Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio

(2016) Yu Wang et al.   Nature Communications

Prediction of the quantum spin Hall effect in monolayers of transition-metal carbides MC (M = Ti, Zr, Hf)

(2016) Liujiang Zhou et al.   2D Materials

Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale

(2015) Shashwat Anand et al.   NANO LETTERS

Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity

(2015) Fang Wu et al.   NANO LETTERS

Atomic Healing of Defects in Transition Metal Dichalcogenides

(2015) Junpeng Lu et al.   NANO LETTERS

Highly anisotropic and robust excitons in monolayer black phosphorus

(2015) Xiaomu Wang et al.   Nature Nanotechnology

Computational prediction of the electronic structure and optical properties of graphene-like β-CuN3

(2015) Xu Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of a two-dimensional crystalline structure of nitrogen atoms

(2015) V. Ongun Özçelik et al.   PHYSICAL REVIEW B

Layer- and strain-dependent optoelectronic properties of hexagonal AlN

(2015) D. Kecik et al.   PHYSICAL REVIEW B

Oxygen Defects in Phosphorene

(2015) A. Ziletti et al.   PHYSICAL REVIEW LETTERS

Electronic, Dielectric, and Plasmonic Properties of Two-Dimensional Electride Materials X2N (X=Ca, Sr): A First-Principles Study

(2015) Shan Guan et al.   Scientific Reports

Electronic structures and optical properties of two-dimensional ScN and YN nanosheets

(2014) Jian Liu et al.   JOURNAL OF APPLIED PHYSICS

Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals Multilayers

(2014) Hongyan Guo et al.   Journal of Physical Chemistry C

Theoretical Prediction of Carrier Mobility in Few-Layer BC2N

(2014) Jiafeng Xie et al.   Journal of Physical Chemistry Letters

Polarity-Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons

(2014) Yongqing Cai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Black phosphorus field-effect transistors

(2014) Likai Li et al.   Nature Nanotechnology

Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layerMoS2

(2014) Liang Feng Huang et al.   PHYSICAL REVIEW B

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Semiconducting Layered Blue Phosphorus: A Computational Study

(2014) Zhen Zhu et al.   PHYSICAL REVIEW LETTERS

Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene

(2014) Liang Feng Huang et al.   SOLID STATE COMMUNICATIONS

Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction

(2013) Jianming Chen et al.   Journal of Physical Chemistry Letters

SiC2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells

(2013) Liu-Jiang Zhou et al.   NANO LETTERS

Measurement of mobility in dual-gated MoS2 transistors

(2013) Michael S. Fuhrer et al.   Nature Nanotechnology

Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2from first principles

(2013) Kristen Kaasbjerg et al.   PHYSICAL REVIEW B

Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides

(2012) Mohammad Khazaei et al.   ADVANCED FUNCTIONAL MATERIALS

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

(2012) Yanchao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Dimensional Tetragonal TiC Monolayer Sheet and Nanoribbons

(2012) Zhuhua Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles prediction of charge mobility in carbon and organic nanomaterials

(2012) Jinyang Xi et al.   Nanoscale

Phonon-limited mobility inn-type single-layer MoS2from first principles

(2012) Kristen Kaasbjerg et al.   PHYSICAL REVIEW B

Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

(2011) Mengqiu Long et al.   ACS Nano

Ab-initio simulations of deformation potentials and electron mobility in chemically modified graphene and two-dimensional hexagonal boron-nitride

(2011) Samantha Bruzzone et al.   APPLIED PHYSICS LETTERS

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

High-speed graphene transistors with a self-aligned nanowire gate

(2010) Lei Liao et al.   NATURE

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Atomically ThinMoS2: A New Direct-Gap Semiconductor

(2010) Kin Fai Mak et al.   PHYSICAL REVIEW LETTERS

Nonlinear elastic behavior of graphene:Ab initiocalculations to continuum description

(2009) Xiaoding Wei et al.   PHYSICAL REVIEW B

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Ab initioprediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties

(2008) Xiaobao Yang et al.   PHYSICAL REVIEW B

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B