scholarly journals InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening

Materials ◽  
2021 ◽  
Vol 14 (14) ◽  
pp. 3768
Author(s):  
Zechen Ma ◽  
Ruifeng Li ◽  
Rui Xiong ◽  
Yinggan Zhang ◽  
Chao Xu ◽  
...  
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
High Efficiency ◽  
Electronic Band Structure ◽  
Van Der Waals ◽  
Window Layer ◽  
Electronic Band ◽  
Solar Cell Application ◽  
Computational Screening ◽  
Vdw Heterostructure

Designing the electronic structures of the van der Waals (vdW) heterostructures to obtain high-efficiency solar cells showed a fascinating prospect. In this work, we screened the potential of vdW heterostructures for solar cell application by combining the group III–VI MXA (M = Al, Ga, In and XA = S, Se, Te) and elementary group VI XB (XB = Se, Te) monolayers based on first-principle calculations. The results highlight that InSe/Te vdW heterostructure presents type-II electronic band structure feature with a band gap of 0.88 eV, where tellurene and InSe monolayer are as absorber and window layer, respectively. Interestingly, tellurene has a 1.14 eV direct band gap to produce the photoexcited electron easily. Furthermore, InSe/Te vdW heterostructure shows remarkably light absorption capacities and distinguished maximum power conversion efficiency (PCE) up to 13.39%. Our present study will inspire researchers to design vdW heterostructures for solar cell application in a purposeful way.

High-efficiency CIGS solar cell by optimization of doping concentration, thickness and energy band gap

2019 ◽  
Vol 34 (04) ◽  
pp. 2050053
Author(s):  
Fatemeh Ghavami ◽  
Alireza Salehi
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
High Efficiency ◽  
Cell Structure ◽  
Short Circuit ◽  
Short Circuit Current ◽  
Short Circuit Current Density ◽  
Open Circuit ◽  
Absorber Layer ◽  
Window Layer

In this paper, the performance of copper-indium-gallium-diselenide Cu(In,Ga)Se2 solar cell, with ZnO window layer, ZnSe buffer layer, CIGS absorber layer and InGaP reflector layer was studied. The study was performed using the TCAD Silvaco simulator. The effects of grading the band gap of CIGS absorber layer, the various thicknesses and doping concentrations of different layers have been investigated. By optimizing the solar cell structure, we have obtained a maximum open circuit voltage of 0.91901 V, a short circuit current density of 39.89910 mA/cm2, a fill factor (FF) of 86.67040% and an efficiency of 31.78% which is much higher than the values for similar CIGS solar cells reported so far.

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

scholarly journals Evidence of direct electronic band gap in two-dimensional van der Waals indium selenide crystals

2019 ◽  
Vol 3 (3) ◽  
Author(s):  
Hugo Henck ◽  
Debora Pierucci ◽  
Jihene Zribi ◽  
Federico Bisti ◽  
Evangelos Papalazarou ◽  
...  
Keyword(s):  
Band Gap ◽  
Van Der Waals ◽  
Indium Selenide ◽  
Two Dimensional ◽  
Electronic Band ◽  
Electronic Band Gap

Nanostructure Dependence of the Electronic Conductivity of Carbon Nanotubes and Graphene Sheets

2010 ◽  
Author(s):  
Masato Ohnishi ◽  
Katsuya Ohsaki ◽  
Yusuke Suzuki ◽  
Ken Suzuki ◽  
Hideo Miura
Keyword(s):  
Aspect Ratio ◽  
Band Structure ◽  
Band Gap ◽  
Critical Strain ◽  
Electronic Band Structure ◽  
Electronic Conductivity ◽  
Membered Ring ◽  
Applied Strain ◽  
Dominant Factor ◽  
Electronic Band

In this study, the change of the resistivity of the CNT-dispersed resin was analyzed by applying a quantum chemical molecular dynamics and the first principle calculation. Various combinations of double-walled carbon nanotube structures were modeled for the analysis. The change of the band structure was calculated by changing the amplitude of the applied strain. It was found in some cases that the band structure changes drastically from a metallic structure to a semiconductive structure, and this result clearly indicated that the electronic conductivity of this MWCNT decreased significantly under tensile strain. It was also found that further application of the strain made a band gap in the band structure. This result indicated that the metallic CNT changes a semiconductive CNT due to the applied strain. The effect of the diameter of the zigzag type CNT on the critical strain of buckling deformation was analyzed under a uni-axial strain. In this analysis, the aspect ratio of each structure was fixed at 10. It was found that the critical strain decreased monotonically with the increase of the diameter. This was because that the flexural rigidity of a cylinder decreased with the increase of its diameter when the thickness of the wall of the cylinder is fixed. It was found that the critical strain decreased drastically from about 5% to 0.5% when the aspect ratio was changed from 10 to 30. Since the typical aspect ratio of CNTs often exceeds 1000, most CNTs show buckling deformation when an axial compressive strain was applied to the CNTs. Finally, the shape of six-membered ring of the CNT was found to be the dominant factor that determines the electronic band structure of a CNT. Next, the change of the band structure of a graphene sheet was analyzed by applying the abinitio calculation (Density functional theory). It was found that the fluctuation of the atomic distance among the six-membered ring is the most dominant factor of the electronic band structure. When the fluctuation exceeded about 10%, band gap appeared in the deformed six-membered ring, and thus, the electronic conductivity of the graphene sheet changes from metallic one to semiconductive one. It is therefore, possible to predict the change of the electronic conductivity of a CNT by considering the local shape of a six-membered ring in the deformed CNT.

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