A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides

Advanced porous borocarbonitride nanoarchitectonics: Their structural designs and applications

(2022) Rohan Bahadur et al.   CARBON

New carbon nitride close to C6N7 with superior visible light absorption for highly efficient photocatalysis

(2021) Xinyu Zhao et al.   Science Bulletin

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

(2021) Bohayra Mortazavi et al.   ADVANCED MATERIALS

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

(2021) Bohayra Mortazavi   CARBON

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

Large-scale synthesis of crystalline g-C3N4 nanosheets and high-temperature H2 sieving from assembled films

(2020) Luis Francisco Villalobos et al.   Science Advances

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

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

Synthesis of mesoscale ordered two-dimensional π-conjugated polymers with semiconducting properties

(2020) G. Galeotti et al.   NATURE MATERIALS

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

(2020) Bohayra Mortazavi et al.   CARBON

Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

(2020) Bohayra Mortazavi et al.   Applied Materials Today

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

The electronic and optical properties of carbon nitride derivatives: A first principles study

(2018) Yuelin Wang et al.   APPLIED SURFACE SCIENCE

Two-Dimensional Kagome Lattices Made of Hetero Triangulenes Are Dirac Semimetals or Single-Band Semiconductors

(2018) Yu Jing et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

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

Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization

(2015) Tobias Sander 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

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Electrochemical Oxygen Reduction Activity of Carbon Nitride Supported on Carbon Black

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

Carbon Nitride as a Nonprecious Catalyst for Electrochemical Oxygen Reduction

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

The electronic properties of graphene

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

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