Orientation-Dependent Electronic Structures and Optical Properties of the P3HT:PCBM Interface: A First-Principles GW-BSE Study

2014 ◽  
Vol 118 (19) ◽  
pp. 10263-10270 ◽  
Author(s):  
Long-Hua Li ◽  
Oleg Y. Kontsevoi ◽  
Arthur J. Freeman
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures

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.

First-principles studies on electronic structures and optical properties of two-dimensional Sn1−xTi(Zr)xS2 alloys

2018 ◽  
Vol 32 (07) ◽  
pp. 1850092 ◽  
Author(s):  
Dandan Li ◽  
Juan Du ◽  
Qian Zhang ◽  
Congxin Xia ◽  
Shuyi Wei
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Threshold Energy ◽  
Ternary Alloys ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Experimental Conditions ◽  
Part Formula

Through first-principles calculations we study the electronic structures and optical properties of two-dimensional (2D) Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. The results indicate that the band gap value of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys is decreased continuously when Ti(Zr) concentration is increased, which is very beneficial to optoelectronic devices applications. Moreover, the static dielectric constant is increased when the Ti(Zr) concentration is increased in the 2D Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys. In addition, we also calculate the imaginary part [Formula: see text] dispersion of Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 alloys along the plane with different Ti(Zr) concentrations. The threshold energy values decrease with increasing Ti(Zr) concentrations in the Sn[Formula: see text]Ti(Zr)[Formula: see text]S2 ternary alloys. Moreover, the calculations of formation energy also indicate that these 2D alloys can be fabricated under some experimental conditions. These results suggest that Ti(Zr) substituting Sn atom is an efficient way to tune the band gap and optical properties of 2D SnS2 nanosheets.

Electronic Structures and Optical Properties of Cubic Sr2CaMoO6 and Sr2CaWO6 from the First Principles Calculations

2018 ◽  
Vol 13 (4) ◽  
pp. 540-545
Author(s):  
Zhenyuan Jia ◽  
Peida Wang ◽  
Yuhan Zhong ◽  
Jiahui Hou ◽  
Chunmei Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document