Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method

2018 ◽  
Vol 255 (9) ◽  
pp. 1800106
Author(s):  
Xuefeng Lu ◽  
Qingfeng Lei ◽  
Xu Gao ◽  
Junqiang Ren ◽  
Xin Guo ◽  
...  
Keyword(s):  
Optical Properties ◽  
Transition Metals ◽  
First Principles ◽  
Electronic Structures ◽  
Zinc Blende ◽  
First Principles Method

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.

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

Electronic and optical properties of zinc-blende GeC by first principles study

2015 ◽  
Vol 29 (20) ◽  
pp. 1550103
Author(s):  
Jinhui Zhai ◽  
Jinguang Zhai ◽  
Ajun Wan
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Dielectric Constants ◽  
Electronic And Optical Properties ◽  
Optical Functions ◽  
Zinc Blende ◽  
The Density Functional Theory ◽  
Valence Bands ◽  
Energy Dependent

The electronic and optical properties of zinc-blende (zb)[Formula: see text]GeC have been investigated using first principles calculations based on the density functional theory (DFT). The obtained band gap of zb–GeC is 2.30[Formula: see text]eV by means of Heyd–Scuseria–Ernzerhof (HSE) functional. We have discussed the energy-dependent optical functions including dielectric constants, refractive index, absorption, reflectivity, and energy-loss spectrum in detail. The results reveal that zb–GeC has a higher static dielectric constant compared with that of zb–SiC. The optical functions are mainly associated with the interband transitions from the occupied valence bands (VBs) Ge[Formula: see text][Formula: see text] and C[Formula: see text][Formula: see text] states to Ge[Formula: see text][Formula: see text], [Formula: see text] and C[Formula: see text][Formula: see text] states of the unoccupied conduction bands (CBs).

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

Electronic and optical properties of hydrogen-terminated biphenylene nanoribbon：a first-principles study

2021 ◽  
Author(s):  
Hong Shen ◽  
Riyi Yang ◽  
Kun Xie ◽  
Zhiyuan Yu ◽  
Yuxiang Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
First Principles Study

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

scholarly journals Insights into the Impact of Yttrium Doping at the Ba and Ti Sites of BaTiO3 on the Electronic Structures and Optical Properties: A First-Principles Study

ACS Omega ◽  
2020 ◽  
Vol 5 (25) ◽  
pp. 15502-15509
Author(s):  
Adil Alshoaibi ◽  
Mohammed Benali Kanoun ◽  
Bakhtiar Ul Haq ◽  
Salem AlFaify ◽  
Souraya Goumri-Said
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Impact ◽  
Yttrium Doping

First-principles study on the electronic structures and optical properties of ZnV2O6

Optik ◽  
2020 ◽  
Vol 207 ◽  
pp. 163789
Author(s):  
Anqi Yang ◽  
Jiaolian Luo ◽  
Xuan Cao ◽  
Zhenyu Xie
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study

First-principles study of Ce-doped Y3Al5O12 with Si–N incorporation: electronic structures and optical properties

2016 ◽  
Vol 4 (23) ◽  
pp. 5214-5221 ◽  
Author(s):  
Lixin Ning ◽  
Xiaowen Ji ◽  
Yuanyuan Dong ◽  
Wei Jin ◽  
Yucheng Huang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
First Principles Study ◽  
N Incorporation

Effects of Si–N incorporation on electronic structures and optical properties of YAG:Ce were investigated by first-principles calculations.

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