Chemical topology of 2-dimensional MoB2 sheet: First-principles study

Amreen Bano; N. K. Gaur

doi:10.1063/5.0016624

Chemical topology of 2-dimensional MoB₂ sheet: First-principles study

Amreen Bano, N. K. Gaur

Barkatullah University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The optical parameters and charge transfer analysis of MoB₂ monolayer has been performed under the framework of density functional theory. A detailed study of optical properties including real and imaginary part of dielectric constant along with refractive index in x-, y- and z-direction witnessed a suppression along z-axis due to the broken symmetry in presence of 2-dimensional lattice arrangement. Our results suggest that MoB₂ monolayer is metallic in nature which is found in agreement with available reports. In x- and y-directions the parameters are giving somewhat similar trend with respect to photon energy. Moreover we have studied the charge transfer mechanism with help of 3D Laplacian plots and Lowdin's charge analysis. A strong intra-layer charge sharing is observed in B-atoms while some charge transfer was observed in inter-layer atomic species as well.

Original language	English
Title of host publication	DAE Solid State Physics Symposium 2019
Editors	Veerendra K. Sharma, C. L. Prajapat, S. M. Yusuf
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735420250
DOIs	https://doi.org/10.1063/5.0016624
State	Published - 5 Nov 2020
Externally published	Yes
Event	64th DAE Solid State Physics Symposium 2019, DAE-SSPS 2019 - Jodhpur, Rajasthan, India Duration: 18 Dec 2019 → 22 Dec 2019

Publication series

Name	AIP Conference Proceedings
Volume	2265
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	64th DAE Solid State Physics Symposium 2019, DAE-SSPS 2019
Country/Territory	India
City	Jodhpur, Rajasthan
Period	18/12/19 → 22/12/19

Bibliographical note

Publisher Copyright:
© 2020 American Institute of Physics Inc.. All rights reserved.

Funding

This group of authors are grateful to University Grants Commission (UGC), Delhi for providing financial assistance with Maulana Azad National Fellowship.

Funders	Funder number
University Grants Commission

Access to Document

10.1063/5.0016624

Cite this

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title = "Chemical topology of 2-dimensional MoB2 sheet: First-principles study",

abstract = "The optical parameters and charge transfer analysis of MoB2 monolayer has been performed under the framework of density functional theory. A detailed study of optical properties including real and imaginary part of dielectric constant along with refractive index in x-, y- and z-direction witnessed a suppression along z-axis due to the broken symmetry in presence of 2-dimensional lattice arrangement. Our results suggest that MoB2 monolayer is metallic in nature which is found in agreement with available reports. In x- and y-directions the parameters are giving somewhat similar trend with respect to photon energy. Moreover we have studied the charge transfer mechanism with help of 3D Laplacian plots and Lowdin's charge analysis. A strong intra-layer charge sharing is observed in B-atoms while some charge transfer was observed in inter-layer atomic species as well.",

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Bano, A & Gaur, NK 2020, Chemical topology of 2-dimensional MoB₂ sheet: First-principles study. in VK Sharma, CL Prajapat & SM Yusuf (eds), DAE Solid State Physics Symposium 2019., 030686, AIP Conference Proceedings, vol. 2265, American Institute of Physics Inc., 64th DAE Solid State Physics Symposium 2019, DAE-SSPS 2019, Jodhpur, Rajasthan, India, 18/12/19. https://doi.org/10.1063/5.0016624

Chemical topology of 2-dimensional MoB₂ sheet: First-principles study. / Bano, Amreen; Gaur, N. K.
DAE Solid State Physics Symposium 2019. ed. / Veerendra K. Sharma; C. L. Prajapat; S. M. Yusuf. American Institute of Physics Inc., 2020. 030686 (AIP Conference Proceedings; Vol. 2265).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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