A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

(2021) Bohayra Mortazavi et al.   ADVANCED MATERIALS

Dominant formation of h-BC2N in h-BxCyNz films: CVD synthesis and characterization

(2021) Tae Hoon Seo et al.   CARBON

Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation

(2021) Bohayra Mortazavi   CARBON

Exploring tensile piezoelectricity and bending flexoelectricity of diamane monolayers by machine learning

(2021) Brahmanandam Javvaji et al.   CARBON

Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments

(2021) Luiz Felipe C. Pereira   COMPUTATIONAL MATERIALS SCIENCE

Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials

(2021) Bohayra Mortazavi et al.   CARBON

Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

(2021) Penghua Ying et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Thermo-mechanical properties of nitrogenated holey graphene (C2N): A comparison of machine-learning-based and classical interatomic potentials

(2021) Saeed Arabha et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Recent advances in lattice thermal conductivity calculation using machine-learning interatomic potentials

(2021) Saeed Arabha et al.   JOURNAL OF APPLIED PHYSICS

Investigation of biaxial strain behavior and phonon-limited mobility for γ graphyne: First-principles calculation

(2021) Ye Su et al.   JOURNAL OF APPLIED PHYSICS

Lattice-dynamics-based descriptors for interfacial heat transfer across two-dimensional carbon-based nanostructures

(2021) S. Milad Hatam-Lee et al.   JOURNAL OF APPLIED PHYSICS

Origin of phonon-limited mobility in two-dimensional metal dichalcogenides

(2021) Hao Chang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Thermal conductivity of graphene polymorphs and compounds: From C3N to graphdiyne lattices

(2020) S. Milad Hatam-Lee et al.   CARBON

Outstanding thermo-mechanical properties of graphene-like B3C3 and C3N3

(2020) Ahmet Emin Senturk   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Thermal conductivity and mechanical properties of graphene-like BC2, BC3 and B4C3

(2020) Ahmet Emin Senturk et al.   MOLECULAR SIMULATION

Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties

(2020) Bohayra Mortazavi et al.   CARBON

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

(2020) Bohayra Mortazavi et al.   COMPUTER PHYSICS COMMUNICATIONS

C3N5: A Low Bandgap Semiconductor Containing an Azo-Linked Carbon Nitride Framework for Photocatalytic, Photovoltaic and Adsorbent Applications

(2019) Pawan Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Influence of Stone-Wales defects on the mechanical properties of graphene-like polyaniline (PANI) C3N nanosheets

(2019) Sadegh Sadeghzadeh et al.   DIAMOND AND RELATED MATERIALS

Structural characteristics and strain behavior of two-dimensional C 3 N : First principles calculations

(2018) Li-Bin Shi et al.   CARBON

Strain behavior and Carrier mobility for novel two-dimensional semiconductor of GeP: First principles calculations

(2018) Li-Bin Shi et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Hydrogenation of Penta-Graphene Leads to Unexpected Large Improvement in Thermal Conductivity

(2016) Xufei Wu et al.   NANO LETTERS

Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state

(2016) Javeed Mahmood et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Griffith Criterion for Brittle Fracture in Graphene

(2015) Hanqing Yin et al.   NANO LETTERS

High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations

(2015) Xiaojian Tan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

(2015) Zheyong Fan et al.   PHYSICAL REVIEW B

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Nitrogenated holey two-dimensional structures

(2015) Javeed Mahmood et al.   Nature Communications

Graphitic Carbon Nitride: Synthesis, Properties, and Applications in Catalysis

(2014) Junjiang Zhu et al.   ACS Applied Materials & Interfaces

Triazine-Based Graphitic Carbon Nitride: a Two-Dimensional Semiconductor

(2014) Gerardo Algara-Siller et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

With the same Clar formulas, do the two-dimensional sandwich nanostructures X–Cr–X (X = C4H, NC3 and BC3) behave similarly?

(2014) Xin Tan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fracture toughness of graphene

(2014) Peng Zhang et al.   Nature Communications

Deciphering Chemical Bonding in a BC3 Honeycomb Epitaxial Sheet

(2012) Ivan A. Popov et al.   Journal of Physical Chemistry C

Thermal conductivity of BN-C nanostructures

(2012) Alper Kınacı et al.   PHYSICAL REVIEW B

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Nanoporous Graphitic-C3N4@Carbon Metal-Free Electrocatalysts for Highly Efficient Oxygen Reduction

(2011) Yao Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enhanced thermal conductivity and isotope effect in single-layer hexagonal boron nitride

(2011) L. Lindsay et al.   PHYSICAL REVIEW B

Electrochemical Oxygen Reduction Activity of Carbon Nitride Supported on Carbon Black

(2010) S. M. Lyth et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Erratum: Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene [Phys. Rev. B81, 205441 (2010)]

(2010) L. Lindsay et al.   PHYSICAL REVIEW B

Carbon Nitride as a Nonprecious Catalyst for Electrochemical Oxygen Reduction

(2009) Stephen M. Lyth et al.   Journal of Physical Chemistry C

Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts

(2008) Arne Thomas et al.   JOURNAL OF MATERIALS CHEMISTRY