Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

2021 ◽  
Author(s):  
Huabing Shu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optoelectronic Properties ◽  
The Novel ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability ◽  
Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

An AlAs/germanene heterostructure with tunable electronic and optical properties via external electric field and strain

2016 ◽  
Vol 4 (35) ◽  
pp. 8171-8178 ◽  
Author(s):  
Chunjian Tan ◽  
Qun Yang ◽  
Ruishen Meng ◽  
Qiuhua Liang ◽  
Junke Jiang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
External Electric Field ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability

By means of comprehensive first-principles calculations, we investigate the stability, electronic and optical properties of an AlAs/germanene heterostructure.

Electronic and optical properties of Janus Monolayers MoXB2(X=S,Se): First-principles prediction

2021 ◽  
Author(s):  
Qingwen Lan ◽  
Changpeng Chen ◽  
Tian Qin
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap ◽  
The Stability ◽  
Optical Calculation

By means of comprehensive first-principles calculations, we studied the geometric structure, the stability and electronic properties of the new two-dimensional(2D) Janus MoXB2(X=S, Se) monolayers. Our calculations demonstrated that the predicted Janus MoXB2 monolayers are all stable semiconductors with direct band gap. In this paper, we focus on impacts upon the electronic and optical properties of the MoXB2 monolayers under the different biaxial strains. With the compressive stress increases, the MoXB2 monolayers would become indirect band gap semiconductors, and then behave as semimetal. While under tensile strain, MoXB2 still maintain direct band gap. In addition, the optical calculation shows that biaxial strain leads to blue shifts in the optical absorption and reflectivity. The result indicates that MoXB2 may be promised nano candidate materials in optoelectronic devices.

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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