Structure prototype outperforming MXenes in stability and performance in metal‐ion batteries: a high throughput study

M Sun, U Schwingenschlögl - Advanced energy materials, 2021‏ - Wiley Online Library
Abstract While the MXene Ti3C2 is well known for its extraordinary material properties with
wide applications, it is demonstrated here that it is not the most stable 2D titanium carbide …

Bonding, structure, and mechanical stability of 2D materials: the predictive power of the periodic table

P Hess - Nanoscale Horizons, 2021‏ - pubs.rsc.org
This tutorial review describes the ongoing effort to convert main-group elements of the
periodic table and their combinations into stable 2D materials, which is sometimes called …

Neuroevolution machine learning potentials: Combining high accuracy and low cost in atomistic simulations and application to heat transport

Z Fan, Z Zeng, C Zhang, Y Wang, K Song, H Dong… - Physical Review B, 2021‏ - APS
We develop a neuroevolution-potential (NEP) framework for generating neural network-
based machine-learning potentials. They are trained using an evolutionary strategy for …

Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures

B Mortazavi, EV Podryabinkin, S Roche… - Materials …, 2020‏ - pubs.rsc.org
One of the ultimate goals of computational modeling in condensed matter is to be able to
accurately compute materials properties with minimal empirical information. First-principles …

Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS 2 and SnSe 2: a first principles study

A Shafique, A Samad, YH Shin - Physical Chemistry Chemical Physics, 2017‏ - pubs.rsc.org
Using density functional theory, we systematically investigate the lattice thermal conductivity
and carrier mobility of monolayer SnX2 (X= S, Se). The room-temperature ultra low lattice …

High intrinsic lattice thermal conductivity in monolayer MoSi2N4

J Yu, J Zhou, X Wan, Q Li - New Journal of Physics, 2021‏ - iopscience.iop.org
Very recently, a novel two-dimension (2D) MXene, MoSi 2 N 4, was successfully synthesized
with excellent ambient stability, high carrier mobility, and moderate band gap (2020 …

Beyond T-graphene: Two-dimensional tetragonal allotropes and their potential applications

S Ghosal, D Jana - Applied Physics Reviews, 2022‏ - pubs.aip.org
Breakthrough of graphene dictates that decreasing dimensionality of the semiconducting
materials can generate unusual electronic structures, excellent mechanical, and thermal …

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

B Mortazavi, IS Novikov, AV Shapeev - Carbon, 2022‏ - Elsevier
Graphene-like lattices consisting of neighboring elements of boron, carbon and nitrogen are
currently among the most attractive two-dimensional (2D) nanomaterials. Most recently, a …

The conflicting role of buckled structure in phonon transport of 2D group-IV and group-V materials

B Peng, D Zhang, H Zhang, H Shao, G Ni, Y Zhu, H Zhu - Nanoscale, 2017‏ - pubs.rsc.org
Controlling heat transport through material design is one important step toward thermal
management in 2D materials. To control heat transport, a comprehensive understanding of …

Regulating the thermal conductivity of monolayer MnPS 3 by a magnetic phase transition

D Zhang, K Wang, S Chen, L Zhang, Y Ni, G Zhang - Nanoscale, 2023‏ - pubs.rsc.org
In this study, based on ab initio calculations and the phonon Boltzmann transport equation,
we found that magnetic phase transitions can lead to a significant change in the thermal …