A First principles investigation for structural and optoelectronic properties of oxygen functionalized ScBiS3 monolayer

被引：3

作者：

Desai R. ^{[1
]}

Naik Y. ^{[1
]}

Parmar P.R. ^{[1
]}

Thakor P.B. ^{[1
]}

机构：

[1] Department of Physics, Veer Narmad South Gujarat University, Gujarat, Surat

来源：

Interactions | 2024年 / 245卷 / 01期

关键词：

2D ScBiS[!sub]3[!/sub] monolayer; First principles calculation; Functionalization; Opto-electronic properties;

D O I：

10.1007/s10751-024-01964-4

中图分类号：

学科分类号：

摘要：

In the present research work, structural, electronic, and optical properties of oxygen functionalized 2D ScBiS3 monolayer have been carried out by using the first principles calculations. Both SBiS3O (single side functionalization) and ScBiS3O2 (double side functionalization) monolayer have stable hexagonal structure. The ScBiS3 monolayer has indirect bandgap of 1.95 eV. The oxygen functionalization on the ScBiS3 monolayer reduce the electronic bandgap remarkably. The ScBiS3O and ScBiS3O2 monolayers possess electronic bandgap of 1.075 eV and 0.32 eV respectively. The monolayer ScBiS3 with and without oxygen functionalization shows optical absorption in the visible and ultraviolet region, which suggest its potential application in nanoscale optoelectronic devices. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.

引用

共 23 条

[1]

Novoselov K.S., Geim A.K., Morozov S.V., Jiang D., Zhang Y., Dubonos S.V., Grigorieva I.V., Firsov A.A., Electric Field Effect in Atomically Thin Carbon films, Science, 306, 2004, pp. 666-669, (1979)

[2]

Mehta D., Naik Y., Modi N., Parmar P.R., Thakor P.B., A computational study on strain dependent photocatalytic activity of Janus Ga-Al-X-Se (X = S and Se) monolayers, Comput. Mater. Sci, 236, (2024)

[3]

Khengar S.J., Parmar P.R., Modi N., Thakor P.B., A computational study of 2D group-III ternary chalcogenide monolayer compounds MNTe2 (M, N = in, Ga, Al), J. Phys.: Condens. Matter, 35, (2023)

[4]

Naik Y., Mehta D., Parmar P.R., Thakor P.B., Impact of strain on Electronic and Optical properties of MgClBr monolayer: First-principle calculation, Comput. Theor. Chem, 1228, (2023)

[5]

Parmar P.R., Khengar S.J., Mehta D., Sonvane Y., Thakor P.B., Solar energy harvesting by a PtS2/ZrS2 Van Der Waals heterostructure, New J. Chem, (2023)

[6]

Modi N., Naik Y., Khengar S.J., Shah D.B., Thakor P.B., Pressure Induced Structural, Electronic and Optical properties of Sc2CBr2 MXene monolayer: A Density Functional Approach, Comput. Theor. Chem, 1232, (2024)

[7]

Koc H., Ozisik H., Deligoz E., Mamedov A.M., Ozbay E., Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: First principle investigations, J. Mol. Model, 20, (2014)

[8]

Sharma Y., Srivastava P., Dashora A., Vadkhiya L., Bhayani M.K., Jain R., Jani A.R., Ahuja B.L., Electronic structure, optical properties and Compton profiles of Bi2S3 and Bi2Se3, Solid State Sci, 14, pp. 241-249, (2012)

[9]

Yan B., Zhang H.-J., Liu C.-X., Qi X.-L., Frauenheim T., Zhang S.-C., Theoretical prediction of topological insulator in ternary rare earth chalcogenides, Phys. Rev. B, 82, (2010)

[10]

Si Z., Cheng-Cheng L., Jijun Z., Yugui Y., Monolayer group-III monochalcogenides by oxygen functionalization: A promising class of two-dimensional topological insulators, NPJ Quantum Mater, 3, (2018)

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