Strain engineering of the electro-optical and photocatalytic properties of single-layered Janus MoSSe: First principles calculations

The effects of −8–8% in-plane uniaxial and biaxial strains on the electronic and photocatalytic activity of tungsten disulfide/blue phosphene (WS2/BlueP) are investigated within the framework of first-principles calculations.

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Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

Journal of Materials Chemistry C ◽

10.1039/d1tc05297g ◽

2021 ◽

Author(s):

Bohayra Mortazavi ◽

Masoud Shahrokhi ◽

Xiaoying Zhuang ◽

Alexander V. Shapeev ◽

Timon Rabczuk

Keyword(s):

First Principles ◽

Thermal Transport ◽

2D Materials ◽

Layered Materials ◽

Photocatalytic Properties ◽

Two Dimensional ◽

First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

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Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

New Journal of Chemistry ◽

10.1039/d1nj04760d ◽

2021 ◽

Author(s):

Thi Nga Do ◽

Son-Tung Nguyen ◽

Khang Pham

Keyword(s):

Electric Field ◽

Electronic Properties ◽

First Principles ◽

Strain Engineering ◽

Two Dimensional ◽

First Principles Calculations ◽

Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽

10.3390/ma13214945 ◽

2020 ◽

Vol 13 (21) ◽

pp. 4945

Author(s):

Li-Hua Qu ◽

Xiao-Long Fu ◽

Chong-Gui Zhong ◽

Peng-Xia Zhou ◽

Jian-Min Zhang

Keyword(s):

Electronic Properties ◽

First Principles ◽

Compressive Strain ◽

Oxygen Adsorption ◽

Strain Engineering ◽

Pristine Graphene ◽

First Principles Calculations ◽

Boron Doped ◽

Calculation Results ◽

Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

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Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06065c ◽

2017 ◽

Vol 19 (47) ◽

pp. 32072-32078 ◽

Cited By ~ 30

Author(s):

Aamir Shafique ◽

Young-Han Shin

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Lattice Thermal Conductivity ◽

Boltzmann Transport Equation ◽

Strain Engineering ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Phonon Group Velocity ◽

Phonon Lifetime ◽

Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

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Insights into the thermal conductivity of MOF-5 from first principles

RSC Advances ◽

10.1039/d1ra07022c ◽

2021 ◽

Vol 11 (58) ◽

pp. 36928-36933

Author(s):

Shenglong Zhang ◽

Jian Liu ◽

Linhua Liu

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Thermal Transport ◽

Strain Engineering ◽

First Principles Calculations ◽

Metal Substitution

The mechanism of thermal transport in MOF-5 and the tailoring strategies of thermal conductivity κ via metal substitution and strain engineering were investigated by first-principles calculations.

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van der Waals heterostructures based on MSSe (M = Mo, W) and graphene-like GaN: enhanced optoelectronic and photocatalytic properties for water splitting

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03434g ◽

2020 ◽

Vol 22 (36) ◽

pp. 20704-20711

Author(s):

M. Idrees ◽

Chuong V. Nguyen ◽

H. D. Bui ◽

Iftikhar Ahmad ◽

Bin Amin

Keyword(s):

Water Splitting ◽

Geometric Structure ◽

First Principles ◽

Van Der Waals ◽

Photocatalytic Properties ◽

First Principles Calculations ◽

Van Der Waals Heterostructures

The geometric structure, electronic, optical and photocatalytic properties of MSSe–g-GaN (M = Mo, W) van der Waals (vdW) heterostructures are investigated by performing first-principles calculations.

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Metallization of diamond

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.2013565117 ◽

2020 ◽

Vol 117 (40) ◽

pp. 24634-24639 ◽

Cited By ~ 1

Author(s):

Zhe Shi ◽

Ming Dao ◽

Evgenii Tsymbalov ◽

Alexander Shapeev ◽

Ju Li ◽

...

Keyword(s):

First Principles ◽

Mechanical Strain ◽

Strain Engineering ◽

First Principles Calculations ◽

Neural Network Learning ◽

Network Learning ◽

Threshold Strain ◽

Experimental Discovery ◽

Strain Space ◽

Scientific Questions

Experimental discovery of ultralarge elastic deformation in nanoscale diamond and machine learning of its electronic and phonon structures have created opportunities to address new scientific questions. Can diamond, with an ultrawide bandgap of 5.6 eV, be completely metallized, solely under mechanical strain without phonon instability, so that its electronic bandgap fully vanishes? Through first-principles calculations, finite-element simulations validated by experiments, and neural network learning, we show here that metallization/demetallization as well as indirect-to-direct bandgap transitions can be achieved reversibly in diamond below threshold strain levels for phonon instability. We identify the pathway to metallization within six-dimensional strain space for different sample geometries. We also explore phonon-instability conditions that promote phase transition to graphite. These findings offer opportunities for tailoring properties of diamond via strain engineering for electronic, photonic, and quantum applications.

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Size-dependent electronic, optical and photocatalytic properties of Ti3C2O2 quantum dots studied by first-principles calculations

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2020.114328 ◽

2020 ◽

Vol 124 ◽

pp. 114328

Author(s):

Yi-min Ding ◽

Xiaomin Nie ◽

Huilong Dong ◽

Nopporn Rujisamphan ◽

Youyong Li

Keyword(s):

Quantum Dots ◽

First Principles ◽

Photocatalytic Properties ◽

First Principles Calculations ◽

Size Dependent

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Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

RSC Advances ◽

10.1039/d1ra00004g ◽

2021 ◽

Vol 11 (21) ◽

pp. 13025-13029

Author(s):

Khang D. Pham ◽

C. V. Nguyen ◽

Nguyen T. T. Binh ◽

Cuong Q. Nguyen ◽

M. Idrees ◽

...

Keyword(s):

First Principles ◽

Photocatalytic Properties ◽

Two Dimensional ◽

First Principles Calculations ◽

First Principles Study ◽

Vdw Heterostructure ◽

Blue Phosphorene

In this work, we investigated the electronic, optical and photocatalytic properties of a blue phosphorene–BAs (BlueP–BAs) vdW heterostructure using first-principles calculations.

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