First-principles modeling of molecular adsorption on an InSe monolayer

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First-principles modeling of molecular adsorption on an InSe monolayer. / Lei, Xue ; Zatsepin, Anatoly F.
In: Emerging materials research, Vol. 12, No. 4, 01.12.2023, p. 395-403.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{c3c7b2d8d5354795aa556b81ae69e919,

title = "First-principles modeling of molecular adsorption on an InSe monolayer",

abstract = "In this paper, it is demonstrated that the calculated physical adsorption energies, substrate–adsorbent distances and substrate distortions strongly depend on the size of the employed supercell and particularly on the type of optimization in the case of very flexible two-dimensional monolayers, such as indium (II) selenide (InSe). It has been established that calculations with optimization of only atomic positions and calculations with optimization of atomic positions and lattice parameters can give energies of different signs and values. In-plane (stretching and compression) and out-of-plane (ripple formation) distortions also lead to significant changes in the calculated adsorption energies. The influence of substrate flexibility and adsorption on the electronic structure and optical properties is also discussed.",

author = "Xue Lei and Zatsepin, {Anatoly F.}",

note = "The authors thank the Ministry of Science and Higher Education of the Russian Federation for support (Ural Federal University Program of Development within the Priority-2030 Program).",

year = "2023",

month = dec,

day = "1",

doi = "10.1680/jemmr.22.00216",

language = "English",

volume = "12",

pages = "395--403",

journal = "Emerging materials research",

issn = "2046-0147",

publisher = "ICE Publishing",

number = "4",

}

RIS

TY - JOUR

T1 - First-principles modeling of molecular adsorption on an InSe monolayer

AU - Lei, Xue

AU - Zatsepin, Anatoly F.

N1 - The authors thank the Ministry of Science and Higher Education of the Russian Federation for support (Ural Federal University Program of Development within the Priority-2030 Program).

PY - 2023/12/1

Y1 - 2023/12/1

N2 - In this paper, it is demonstrated that the calculated physical adsorption energies, substrate–adsorbent distances and substrate distortions strongly depend on the size of the employed supercell and particularly on the type of optimization in the case of very flexible two-dimensional monolayers, such as indium (II) selenide (InSe). It has been established that calculations with optimization of only atomic positions and calculations with optimization of atomic positions and lattice parameters can give energies of different signs and values. In-plane (stretching and compression) and out-of-plane (ripple formation) distortions also lead to significant changes in the calculated adsorption energies. The influence of substrate flexibility and adsorption on the electronic structure and optical properties is also discussed.

AB - In this paper, it is demonstrated that the calculated physical adsorption energies, substrate–adsorbent distances and substrate distortions strongly depend on the size of the employed supercell and particularly on the type of optimization in the case of very flexible two-dimensional monolayers, such as indium (II) selenide (InSe). It has been established that calculations with optimization of only atomic positions and calculations with optimization of atomic positions and lattice parameters can give energies of different signs and values. In-plane (stretching and compression) and out-of-plane (ripple formation) distortions also lead to significant changes in the calculated adsorption energies. The influence of substrate flexibility and adsorption on the electronic structure and optical properties is also discussed.

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UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001202089600006

U2 - 10.1680/jemmr.22.00216

DO - 10.1680/jemmr.22.00216

M3 - Article

VL - 12

SP - 395

EP - 403

JO - Emerging materials research

JF - Emerging materials research

SN - 2046-0147

IS - 4

ER -

ID: 51613025