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

Amreen Bano, N. K. Gaur

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


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 languageEnglish
Title of host publicationDAE Solid State Physics Symposium 2019
EditorsVeerendra K. Sharma, C. L. Prajapat, S. M. Yusuf
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735420250
StatePublished - 5 Nov 2020
Externally publishedYes
Event64th DAE Solid State Physics Symposium 2019, DAE-SSPS 2019 - Jodhpur, Rajasthan, India
Duration: 18 Dec 201922 Dec 2019

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Conference64th DAE Solid State Physics Symposium 2019, DAE-SSPS 2019
CityJodhpur, Rajasthan

Bibliographical note

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


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

FundersFunder number
University Grants Commission


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