A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire

Wafer-Scale Epitaxial Growth of Unidirectional WS2 Monolayers on Sapphire

(2021) Mikhail Chubarov et al.   ACS Nano

Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis

(2021) Siavash Rajabpour et al.   Journal of Physical Chemistry C

Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2

(2021) Nadire Nayir et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films

(2021) Danielle Reifsnyder Hickey et al.   NANO LETTERS

Epitaxial Growth of Two-Dimensional Layered Transition Metal Dichalcogenides

(2020) Tanushree H. Choudhury et al.   Annual Review of Materials Research

Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field

(2020) Nadire Nayir et al.   Journal of Physical Chemistry C

The epitaxy of 2D materials growth

(2020) Jichen Dong et al.   Nature Communications

Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study

(2020) Siavash Rajabpour et al.   CARBON

Ripplocations: A universal deformation mechanism in layered solids

(2019) M. W. Barsoum et al.   PHYSICAL REVIEW MATERIALS

Electron-Driven In Situ Transmission Electron Microscopy of 2D Transition Metal Dichalcogenides and Their 2D Heterostructures

(2019) Rafael G. Mendes et al.   ACS Nano

Grain Boundaries as Electrical Conduction Channels in Polycrystalline Monolayer WS2

(2019) Yingqiu Zhou et al.   ACS Applied Materials & Interfaces

WS 2 Nanosheets with Highly‐Enhanced Electrochemical Activity by Facile Control of Sulfur Vacancies

(2019) Qing Zhu et al.   ChemCatChem

Development of the ReaxFF Reactive Force Field for Inherent Point Defects in the Si/Silica System

(2019) Nadire Nayir et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

(2019) Malgorzata Kowalik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomically Sharp Dual Grain Boundaries in 2D WS 2 Bilayers

(2019) Jun Chen et al.   Small

Length- and Thickness-Dependent Optical Response of Liquid-Exfoliated Transition Metal Dichalcogenides

(2019) Kevin Synnatschke et al.   CHEMISTRY OF MATERIALS

Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2

(2019) Yuan Xuan et al.   JOURNAL OF CRYSTAL GROWTH

Converting PBO fibers into carbon fibers by ultrafast carbonization

(2019) Liwen Zhang et al.   CARBON

Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

(2019) Qian Mao et al.   CARBON

Deformation Mechanisms of Vertically Stacked WS2 /MoS2 Heterostructures: The Role of Interfaces

(2018) Sandhya Susarla et al.   ACS Nano

Validation of inter-atomic potential for WS 2 and WSe 2 crystals through assessment of thermal transport properties

(2018) Arash Mobaraki et al.   COMPUTATIONAL MATERIALS SCIENCE

Chalcogen Precursor Effect on Cold-Wall Gas-Source Chemical Vapor Deposition Growth of WS2

(2018) Tanushree H. Choudhury et al.   CRYSTAL GROWTH & DESIGN

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

(2018) Xiahan Sang et al.   Nature Communications

A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments

(2018) Roghayyeh Lotfi et al.   Journal of Materials Chemistry A

Surface-Mediated Aligned Growth of Monolayer MoS2 and In-Plane Heterostructures with Graphene on Sapphire

(2018) Kenshiro Suenaga et al.   ACS Nano

Development of a ReaxFF Reactive Force Field for Interstitial Oxygen in Germanium and Its Application to GeO2/Ge Interfaces

(2018) Nadire Nayir et al.   Journal of Physical Chemistry C

Mechanisms of Semiconducting 2H to Metallic 1T Phase Transition in Two-dimensional MoS2 Nanosheets

(2018) Qiu Jin et al.   Journal of Physical Chemistry C

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)

(2017) Alireza Ostadhossein et al.   Journal of Physical Chemistry Letters

Recent development of two-dimensional transition metal dichalcogenides and their applications

(2017) Wonbong Choi et al.   Materials Today

Energetics and kinetics of phase transition between a 2H and a 1T MoS2monolayer—a theoretical study

(2017) Wen Zhao et al.   Nanoscale

Sub-nanometre channels embedded in two-dimensional materials

(2017) Yimo Han et al.   NATURE MATERIALS

Two dimensional hexagonal boron nitride (2D-hBN): synthesis, properties and applications

(2017) Kailiang Zhang et al.   Journal of Materials Chemistry C

Engineering the Electronic Properties of Two-Dimensional Transition Metal Dichalcogenides by Introducing Mirror Twin Boundaries

(2017) Hannu-Pekka Komsa et al.   Advanced Electronic Materials

2D transition metal dichalcogenides

(2017) Sajedeh Manzeli et al.   Nature Reviews Materials

Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers

(2017) Naresh C. Osti et al.   PHYSICAL REVIEW MATERIALS

High-Mobility and High-Optical Quality Atomically Thin WS 2

(2017) Francesco Reale et al.   Scientific Reports

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

(2016) Naresh C. Osti et al.   ACS Applied Materials & Interfaces

Detailed Atomic Reconstruction of Extended Line Defects in Monolayer MoS2

(2016) Shanshan Wang et al.   ACS Nano

Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction

(2016) Yajing Sun et al.   Journal of Physical Chemistry C

Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides

(2016) Kin Fai Mak et al.   Nature Photonics

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

(2016) Bohayra Mortazavi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Defect engineering of two-dimensional transition metal dichalcogenides

(2016) Zhong Lin et al.   2D Materials

Large-Area Epitaxial Monolayer MoS2

(2015) Dumitru Dumcenco et al.   ACS Nano

Beyond Graphene: Progress in Novel Two-Dimensional Materials and van der Waals Solids

(2015) Saptarshi Das et al.   Annual Review of Materials Research

Ripplocations in van der Waals Layers

(2015) Akihiro Kushima et al.   NANO LETTERS

Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effects

(2015) Ziyu Hu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Metallic High-Angle Grain Boundaries in Monolayer Polycrystalline WS2

(2015) Xiaolong Zou et al.   Small

Three-fold rotational defects in two-dimensional transition metal dichalcogenides

(2015) Yung-Chang Lin et al.   Nature Communications

Exploring atomic defects in molybdenum disulphide monolayers

(2015) Jinhua Hong et al.   Nature Communications

An Open Canvas—2D Materials with Defects, Disorder, and Functionality

(2014) Xiaolong Zou et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electronic properties of single-layer and multilayer transition metal dichalcogenidesMX2(M= Mo, W andX= S, Se)

(2014) Rafael Roldán et al.   ANNALEN DER PHYSIK

Photodetectors based on graphene, other two-dimensional materials and hybrid systems

(2014) F. H. L. Koppens et al.   Nature Nanotechnology

Spin and pseudospins in layered transition metal dichalcogenides

(2014) Xiaodong Xu et al.   Nature Physics

Dislocation motion and grain boundary migration in two-dimensional tungsten disulphide

(2014) Amin Azizi et al.   Nature Communications

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

(2013) Sheneve Z. Butler et al.   ACS Nano

Graphene-Like Two-Dimensional Materials

(2013) Mingsheng Xu et al.   CHEMICAL REVIEWS

Intrinsic Structural Defects in Monolayer Molybdenum Disulfide

(2013) Wu Zhou et al.   NANO LETTERS

Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide

(2013) Arend M. van der Zande et al.   NATURE MATERIALS

Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2

(2013) Yi Zhang et al.   Nature Nanotechnology

Predicting Dislocations and Grain Boundaries in Two-Dimensional Metal-Disulfides from the First Principles

(2012) Xiaolong Zou et al.   NANO LETTERS

Electronic and optical properties of vacancy-doped WS2 monolayers

(2012) Jian-wei Wei et al.   AIP Advances

The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory

(2011) Jason K. Ellis et al.   APPLIED PHYSICS LETTERS

BN White Graphene with “Colorful” Edges: The Energies and Morphology

(2011) Yuanyue Liu et al.   NANO LETTERS

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

Emerging Photoluminescence in Monolayer MoS2

(2010) Andrea Splendiani et al.   NANO LETTERS

An extended defect in graphene as a metallic wire

(2010) Jayeeta Lahiri et al.   Nature Nanotechnology

Atomically ThinMoS2: A New Direct-Gap Semiconductor

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

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A