scholarly journals Electronic structures and optical properties of transition metals (Fe, Co, Ni, Zn) doped rutile TiO2

2012 ◽  
Vol 61 (7) ◽  
pp. 077101
Author(s):  
Zhang Xiao-Chao ◽  
Zhao Li-Jun ◽  
Fan Cai-Mei ◽  
Liang Zhen-Hai ◽  
Han Pei-De
Keyword(s):  
Optical Properties ◽  
Transition Metals ◽  
Electronic Structures ◽  
Rutile Tio2

Chemistry and optical properties of 4d and 5d transition metals. III. Chemistry and electronic structures of ruthenium acidonitrosylammines, [Ru(NH3)4(NO)(L)]q+1a

1972 ◽  
Vol 11 (4) ◽  
pp. 880-888 ◽  
Author(s):  
A. F. Schreiner ◽  
S. W. Lin ◽  
P. J. Hauser ◽  
E. A. Hopcus ◽  
D. J. Hamm ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metals ◽  
Electronic Structures

A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2

2018 ◽  
Vol 501 ◽  
pp. 60-67 ◽  
Author(s):  
Hao Chen ◽  
Xuechao Li ◽  
Rundong Wan ◽  
Sharon Kao-Walter ◽  
Ying Lei
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Dft Study ◽  
Rutile Tio2 ◽  
Co Doped

Research on electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals from first-principles

2018 ◽  
Vol 32 (19) ◽  
pp. 1850220
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Junqiang Ren ◽  
Xin Guo ◽  
Xiaobin Yan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metals ◽  
Aluminum Nitride ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
Microelectronic Devices ◽  
Zinc Blende ◽  
Reflectivity Spectra ◽  
Scope Of Application

Electronic structures and optical properties of zinc-blende aluminum nitride doped with transition metals are investigated. Lu-doped system possesses the most considerate stability with the lowest formation energy of −9.033 eV compared to others. Band structures of systems are introduced to investigate a more excellent semiconductor capacity for Re-doped system with a band gap [Formula: see text] of 0.689 eV, with others having band gaps of 2.120, 2.159, 1.806, 1.837 and 0.879 eV, respectively, much smaller than that of pristine one, 3.113 eV. Moreover, absorption spectra curve reaches the lowest peak of [Formula: see text] for Os-doped system; simultaneously, the system exhibits a relatively negative reflectivity spectra and dielectric loss of 5.620 eV that are extensively expected in solar cell industry, predicting its broad scope of application prospects in photoelectric and microelectronic devices.

scholarly journals Comparative Study on Electronic Structure and Optical Properties of α-Fe2O3, Ag/α-Fe2O3 and S/α-Fe2O3

Metals ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 424
Author(s):  
Cuihua Zhao ◽  
Baishi Li ◽  
Xi Zhou ◽  
Jianhua Chen ◽  
Hongqun Tang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Density Functional ◽  
Peak Strength ◽  
Visible Range ◽  
High Symmetry ◽  
Functional Theory ◽  
Optical Absorption Peak ◽  
Calculation Results

The electronic structures and optical properties of pure, Ag-doped and S-doped α-Fe2O3 were studied using density functional theory (DFT). The calculation results show that the structure of α-Fe2O3 crystal changes after Ag and S doping, which leads to the different points of the high symmetry of Ag-doped and S-doped α-Fe2O3 with that of pure α-Fe2O3 in the energy band, as well as different Brillouin paths. In addition, the band gap of α-Fe2O3 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-Fe2O3 and the decreased peak strength of Ag/α-Fe2O3. However, the optical absorption in the visible range is enhanced after Ag and S doping compared with that of pure α-Fe2O3 when the wavelength is greater than 380 nm, and the optical absorption of S-doped α-Fe2O3 is stronger than that of Ag-doped α-Fe2O3.

scholarly journals Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals

2021 ◽  
Vol 129 ◽  
pp. 114644 ◽  
Author(s):  
Nzar Rauf Abdullah ◽  
Mohammad T. Kareem ◽  
Hunar Omar Rashid ◽  
Andrei Manolescu ◽  
Vidar Gudmundsson
Keyword(s):  
Optical Properties ◽  
Transition Metals ◽  
Dft Modeling

scholarly journals Optical properties of bcc transition metals in the range0–40eV

2006 ◽  
Vol 73 (7) ◽  
Author(s):  
P. Romaniello ◽  
P. L. de Boeij ◽  
F. Carbone ◽  
D. van der Marel
Keyword(s):  
Optical Properties ◽  
Transition Metals
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