High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide

Nzar Rauf Abdullah, Botan Jawdat Abdullah, Viðar Guðmundsson

Rannsóknarafurð: Framlag til fræðitímaritsGreinritrýni

Útdráttur

The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can give rise to more effective and outstanding performance for the thermal and optical responses. More significantly, the monolayer BeO with BN codopant atoms becomes a semiconductor with a direct band gap in comparison with the insulator behavior of pristine BeO. The particular attention of this work is paid to the influence of the atomic configuration and the interaction of the B and N dopant atoms with BeO. The interaction of the B and N atoms with the BeO monolayer diminishes degenerate energy states forming flat bands. It is also found that there is a strong attractive interaction between the O and N atoms forming a strong sigma bond breaking the symmetry of BeO structure. Consequently, the band gap is reduced leading to a semiconductor behavior with improved thermoelectric properties such as the Seebeck coefficient and the figure of merit. The reduced band gap and the flat bands induce a high optical responses such as the refractive index, the reflectivity and the optical conductivity in the visible light region. In addition, the anisotropy of a monolayer BeO with B and N atoms regarding different direction of electromagnetic polarization is presented. We anticipate that our results can be useful for design of both thermoelectric and optoelectronic devices.

Upprunalegt tungumálEnska
Númer greinar106409
FræðitímaritMaterials Science in Semiconductor Processing
Bindi141
DOI
ÚtgáfustaðaÚtgefið - apr. 2022

Athugasemd

Funding Information:
This work was financially supported by the University of Sulaimani and the Research center of Komar University of Science and Technology . The computations were performed on resources provided by the Division of Computational Nanoscience at the University of Sulaimani .

Publisher Copyright:
© 2022 Elsevier Ltd

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