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year 28, Issue 2 (ICOP & ICPET 2022 2022)
ICOP & ICPET _ INPC _ ICOFS 2022, 28(2): 141-144 |
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dadsetani M. The study of the effect of silicon impurity on the optical properties of Sc2C(OH)2 monolayer by density functional theory. ICOP & ICPET _ INPC _ ICOFS 2022; 28 (2) :141-144
URL: http://opsi.ir/article-1-2687-en.html
URL: http://opsi.ir/article-1-2687-en.html
Abstract: (781 Views)
In the density functional theory, optical properties of Sc2C(OH)2 with and without silicon impurity are studied. In the presence of silicon impurity, the structure and properties of this compound were changed from a semiconductor with a 0.57 eV band-gap to a topological insulator with a zero band-gap and a band inversion. The origin of spectral features in this compound with and without the silicon impurity is the electron transition from the p-Si and p-C to d-Sc and s-H, respectively. The values of optical constants are increased in the doped-structure with respect to the pure structure.
Keywords: Monolayer Sc2C(OH)2, Optical properties, Silicon impurity, Density functional theory (DFT), MXenes.
Type of Study: Experimental |
Subject:
Special
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