Synthetic accessibility and stability rules of NASICONs

AbstractIn this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the ab initio predictive capability through the synthesis of six attempted materials, five of which were successful. A simple two-dimensional descriptor for predicting NASICON stability was extracted with sure independence screening and machine learned ranking, which classifies NASICON phases in terms of their synthetic accessibility. This machine-learned tolerance factor is based on the Na content, elemental radii and electronegativities, and the Madelung energy and can offer reasonable accuracy for separating stable and unstable NASICONs. This work will not only provide tools to understand the synthetic accessibility of NASICON-type materials, but also demonstrates an efficient paradigm for discovering new materials with complicated composition and atomic structure.

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Investigations of the stability and electronic properties of two-dimensional Ga2O3 nanosheet in air from first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2020.147883 ◽

2021 ◽

Vol 537 ◽

pp. 147883

Author(s):

Linpeng Dong ◽

Shun Zhou ◽

Bin Xin ◽

Chen Yang ◽

Jin Zhang ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Two Dimensional ◽

First Principles Calculations ◽

The Stability

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Binary pentagonal auxetic materials for photocatalysis and energy storage with outstanding performances

Nanoscale ◽

10.1039/d1nr08368f ◽

2022 ◽

Author(s):

Zishuang Cheng ◽

Xiaoming Zhang ◽

Hui Zhang ◽

Heyan Liu ◽

Xiao Yu ◽

...

Keyword(s):

Energy Storage ◽

Physical Properties ◽

First Principles ◽

Two Dimensional ◽

Structured Materials ◽

Auxetic Materials

Since the discovery of penta-graphene, two-dimensional (2-D) pentagonal-structured materials have been highly expected for desirable performance because of their unique structures and accompanied physical properties. Hence, based on the first-principles...

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Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02632a ◽

2021 ◽

Author(s):

Huabing Shu

Keyword(s):

Optical Properties ◽

First Principles ◽

Optoelectronic Properties ◽

The Novel ◽

Two Dimensional ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

The Stability ◽

Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

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Origin of the stability of two-dimensional perovskites: a first-principles study

Journal of Materials Chemistry A ◽

10.1039/c8ta01496e ◽

2018 ◽

Vol 6 (30) ◽

pp. 14949-14955 ◽

Cited By ~ 24

Author(s):

Yi Yang ◽

Fei Gao ◽

Shiwu Gao ◽

Su-Huai Wei

Keyword(s):

First Principles ◽

Two Dimensional ◽

First Principles Study ◽

The Stability ◽

Formation Energies

The calculated formation energies indicate that CsBr(MAI)-terminated 2D perovskites are more stable than PbBr2(PbI2)-terminated 2D structures and an MAI-terminated monolayer could be even more stable than an MAPbI3 bulk.

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Effect of F Functional Modification on the Stability and Electronic Structure of Borene

Journal of Physics Conference Series ◽

10.1088/1742-6596/2108/1/012082 ◽

2021 ◽

Vol 2108 (1) ◽

pp. 012082

Author(s):

Cuicui Sun ◽

Mengmeng Liu

Keyword(s):

Electronic Structure ◽

First Principles ◽

Honeycomb Structure ◽

Academic Community ◽

Two Dimensional ◽

Structure Characteristics ◽

Functional Modification ◽

Metastable Structure ◽

Two Dimensional Materials ◽

The Stability

Abstract Since the discovery of graphene, two-dimensional materials have quickly won widespread attention in the academic community. Borene is a two-dimensional isomer of boron and the lightest element Dirac material. It becomes the latest and promising two-dimensional material due to its unique structure and electronic properties. In the periodic table, B is a close neighbor of C and has a certain similarity with C. It can also form a hexagonal honeycomb structure. An additional B atom is added to the center of the ring to form a triangular lattice borene. The triangular borene has surplus electrons and belongs to a multi-electron state, which is equivalent to a metastable structure. In this paper, the first principles are used to study the F functionalized modification of the triangular borene. The aim is to transfer the surplus electrons in the system, and probe its structural stability and electronic structure characteristics. The study found that functional modification significantly improved the stability of borene. This can provide feasible ideas and practical guidance for the experimental synthesis of stable boronene.

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Ultra-weak interlayer coupling in two-dimensional gallium selenide

Physical Chemistry Chemical Physics ◽

10.1039/c6cp03806a ◽

2016 ◽

Vol 18 (36) ◽

pp. 25401-25408 ◽

Cited By ~ 12

Author(s):

R. Longuinhos ◽

J. Ribeiro-Soares

Keyword(s):

First Principles ◽

Low Frequency ◽

Interlayer Coupling ◽

Gallium Selenide ◽

Two Dimensional ◽

First Principles Calculations ◽

Shear Modes ◽

Weak Interlayer ◽

The Stability

By using symmetry arguments and first principles calculations, we study the stability of β and ε few-layer GaSe and their low-frequency interlayer breathing and shear modes, unveiling uncommon lubricant properties and exfoliability at the nanoscale.

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First principles computational study on the stability of Li ion-vacancy two-dimensional ordered structures in intercalation compounds LixTiS2

Acta Physica Sinica ◽

10.7498/aps.56.4817 ◽

2007 ◽

Vol 56 (8) ◽

pp. 4817

Author(s):

Song Qing-Gong ◽

Jiang En-Yong ◽

Pei Hai-Lin ◽

Kang Jian-Hai ◽

Guo Ying

Keyword(s):

First Principles ◽

Computational Study ◽

Intercalation Compounds ◽

Two Dimensional ◽

Ordered Structures ◽

Li Ion ◽

The Stability

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First-principles Investigations of Magnetic Semiconductors: An example of Transition Metal Decorated Two-dimensional SnS Monolayer

Nanomaterials ◽

10.3390/nano8100789 ◽

2018 ◽

Vol 8 (10) ◽

pp. 789 ◽

Cited By ~ 7

Author(s):

Fangfang Wang ◽

Liyu Zhou ◽

Zhen Ma ◽

Mingxue He ◽

Fang Wu ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Magnetic Semiconductors ◽

Magnetic Moments ◽

Magnetic Semiconductor ◽

Two Dimensional ◽

Semiconducting Materials ◽

2D Semiconductors ◽

The Stability ◽

Intact Surface

The absence of magnetic moments in pristine two-dimensional (2D) semiconducting materials has attracted many research interests. Transition-metal (TM) decoration has been found to be an effective strategy to introduce magnetic moments in non-magnetic 2D semiconductors. However, the stability of TM atoms modified 2D semiconductors has not been well explored. Here, taking 2D Tin (II) sulfide (SnS) monolayer as a prototype, we explored the stability of magnetic semiconductors through this method. In our studies, all possible configurations of TM decoration have been considered, namely, adsorption on the intact surface, S vacancy, and Sn vacancy. Based on the energy gain and electronic analysis, our results revealed that most of the TM atoms will form a cluster, and only several TM atoms can be effectively doped into the SnS monolayer. Furthermore, the band calculations showed that only Mn substitution will give rise to a magnetic semiconductor. Thus, the reported results here provide some hidden information for further realization of the magnetic semiconductors and serve as a paradigm to prepare 2D magnetic semiconductors.

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First principles study of the stability of MXenes under an electron beam

Nanoscale Advances ◽

10.1039/d0na00886a ◽

2021 ◽

Vol 3 (7) ◽

pp. 1934-1941

Author(s):

Rina Ibragimova ◽

Zhong-Peng Lv ◽

Hannu-Pekka Komsa

Keyword(s):

Electron Beam ◽

Electron Microscope ◽

First Principles ◽

Electron Beams ◽

Scanning Transmission Electron Microscope ◽

Two Dimensional ◽

First Principles Calculations ◽

Transmission Electron ◽

Scanning Transmission ◽

The Stability

Interactions between two-dimensional MXene sheets and electron beams of a (scanning) transmission electron microscope are studied by first-principles calculations.

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First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

10.26434/chemrxiv.5439880 ◽

2017 ◽

Author(s):

Lyudmyla Adamska ◽

Sridhar Sadasivam ◽

Jonathan J. Foley ◽

Pierre Darancet ◽

Sahar Sharifzadeh

Keyword(s):

First Principles ◽

Density Functional ◽

State Of The Art ◽

Transparent Electrode ◽

Visible Range ◽

Two Dimensional ◽

Transparent Conductor ◽

Many Body ◽

Functional Theory ◽

Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

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