Eu-doped SnO2 nanosystems from first principles: investigation of structural and electronic properties at different doping positions

Nishant Shukla (), Pawan Chetri () and Gazi A. Ahmed ()
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Nishant Shukla: Tezpur University
Pawan Chetri: Debraj Roy College
Gazi A. Ahmed: Tezpur University

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 12, 1-7

Abstract: Abstract A density-functional theory employing generalized gradient approximation was used to study the Eu-doped SnO2. The work here deals with the investigation of the structural and electronic band arrangements in SnO2 with Eu doped at various sites. Through the formation energy calculation, it is observed that the introduction of Eu favors substitution with Sn affecting the crystallite size without manifesting any interstitial defect formations. Eu is found to contribute more prominently near the Fermi level of SnO2 in comparison to oxygen. The higher value of energy state’s peak for Eu doped at the top surface indicates that the contribution of Eu as dopant decreases with the increase in the coordination number. Graphical abstract Merging two differently oriented planes (110 and 101) through merge technique.

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00465-z

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