Computational studies on the structural, electronic and optical properties of graphene-like MXenes (M2CT2, M = Ti, Zr, Hf; T = O, F, OH) and their potential applications as visible-light driven photocatalysts

Hexagonal Planar CdS Monolayer Sheet for Visible Light Photocatalysis

(2016) Priyanka Garg et al.   Journal of Physical Chemistry C

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

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

MnPSe3Monolayer: A Promising 2D Visible-Light Photohydrolytic Catalyst with High Carrier Mobility

(2016) Xu Zhang et al.   Advanced Science

Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions

(2015) Shengli Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Two-dimensional transition metal dichalcogenide (TMD) nanosheets

(2015) Manish Chhowalla et al.   CHEMICAL SOCIETY REVIEWS

High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations

(2015) Yu Jing et al.   Journal of Physical Chemistry Letters

High and anisotropic carrier mobility in experimentally possible Ti2CO2(MXene) monolayers and nanoribbons

(2015) Xu Zhang et al.   Nanoscale

Quantum spin hall insulators in strain-modified arsenene

(2015) Haijun Zhang et al.   Nanoscale

Epitaxial growth of two-dimensional stanene

(2015) Feng-feng Zhu et al.   NATURE MATERIALS

Origin of photoactivity in graphitic carbon nitride and strategies for enhancement of photocatalytic efficiency: insights from first-principles computations

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

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs

(2015) A. J. Mannix et al.   SCIENCE

Recent advances in MXene: Preparation, properties, and applications

(2015) Jin-Cheng Lei et al.   Frontiers of Physics

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

(2014) Han Liu et al.   ACS Nano

Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure

(2014) Yafei Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enhanced Photocatalytic Properties in BiOBr Nanosheets with Dominantly Exposed (102) Facets

(2014) Haijun Zhang et al.   Journal of Physical Chemistry C

Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide

(2014) Qiuming Peng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Al2C monolayer: the planar tetracoordinate carbon global minimum

(2014) Yafei Li et al.   Nanoscale

Stability and Exfoliation of Germanane: A Germanium Graphane Analogue

(2013) Elisabeth Bianco et al.   ACS Nano

Ultrathin Nanosheets of MAX Phases with Enhanced Thermal and Mechanical Properties in Polymeric Compositions: Ti3Si0.75Al0.25C2

(2013) Xiaodong Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis, Characterization, and Properties of Few-Layer MoO3

(2013) M. B. Sreedhara et al.   Chemistry-An Asian Journal

Inverse relationship between carrier mobility and bandgap in graphene

(2013) Jinying Wang et al.   JOURNAL OF CHEMICAL PHYSICS

MXene: A New Family of Promising Hydrogen Storage Medium

(2013) Qianku Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn(X=C, N) monolayers

(2013) Yu Xie et al.   PHYSICAL REVIEW B

Graphene-analogous low-dimensional materials

(2013) Qing Tang et al.   PROGRESS IN MATERIALS SCIENCE

Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide

(2013) M. R. Lukatskaya et al.   SCIENCE

Intercalation and delamination of layered carbides and carbonitrides

(2013) Olha Mashtalir et al.   Nature Communications

Two-Dimensional Transition Metal Carbides

(2012) Michael Naguib et al.   ACS Nano

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

(2012) Mohammad Khazaei et al.   ADVANCED FUNCTIONAL MATERIALS

MXene: a promising transition metal carbide anode for lithium-ion batteries

(2012) Michael Naguib et al.   ELECTROCHEMISTRY COMMUNICATIONS

Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer

(2012) Qing Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A roadmap for graphene

(2012) K. S. Novoselov et al.   NATURE

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

(2012) Patrick Vogt et al.   PHYSICAL REVIEW LETTERS

First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs)

(2012) Haijun Zhang et al.   RSC Advances

ZnO–GaN heterostructured nanosheets for solar energy harvesting: computational studies based on hybrid density functional theory

(2012) Haijun Zhang et al.   Journal of Materials Chemistry A

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

(2011) Mengqiu Long et al.   ACS Nano

Nano-photocatalytic Materials: Possibilities and Challenges

(2011) Hua Tong et al.   ADVANCED MATERIALS

Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

(2011) Michael Naguib et al.   ADVANCED MATERIALS

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

Origin of Photocatalytic Activation of Silver Orthophosphate from First-Principles

(2011) Xinguo Ma et al.   Journal of Physical Chemistry C

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

Towards better photocatalysts: first-principles studies of the alloying effects on the photocatalytic activities of bismuth oxyhalides under visible light

(2011) Haijun Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

“White Graphenes”: Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping

(2010) Haibo Zeng et al.   NANO LETTERS

Theoretical Predictions of Size-Dependent Carrier Mobility and Polarity in Graphene

(2009) Meng-Qiu Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B