Back to Search
Start Over
Comparative Study on Electronic Structure and Optical Properties of α-Fe 2 O 3 , Ag/α-Fe 2 O 3 and S/α-Fe 2 O 3.
- Source :
- Metals (2075-4701); Mar2021, Vol. 11 Issue 3, p424-424, 1p
- Publication Year :
- 2021
-
Abstract
- The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe<subscript>2</subscript>O<subscript>3</subscript> were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe<subscript>2</subscript>O<subscript>3</subscript> crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe<subscript>2</subscript>O<subscript>3</subscript> with that of pure α-Fe<subscript>2</subscript>O<subscript>3</subscript> in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe<subscript>2</subscript>O<subscript>3</subscript> becomes smaller after Ag and S doping, and the optical absorption peak shifts slightly toward the short wavelength, with the increased peak strength of S/α-Fe<subscript>2</subscript>O<subscript>3</subscript> and the decreased peak strength of Ag/α-Fe<subscript>2</subscript>O<subscript>3</subscript>. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe<subscript>2</subscript>O<subscript>3</subscript> when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe<subscript>2</subscript>O<subscript>3</subscript> is stronger than that of Ag-doped α-Fe<subscript>2</subscript>O<subscript>3</subscript>. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20754701
- Volume :
- 11
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Metals (2075-4701)
- Publication Type :
- Academic Journal
- Accession number :
- 149557098
- Full Text :
- https://doi.org/10.3390/met11030424