High-Throughput Computational Screening of Vertical 2D van der Waals Heterostructures for High-efficiency Excitonic Solar Cells

2018 ◽  
Vol 10 (38) ◽  
pp. 32142-32150 ◽  
Author(s):  
Jiajun Linghu ◽  
Tong Yang ◽  
Yongzheng Luo ◽  
Ming Yang ◽  
Jun Zhou ◽  
...  
Keyword(s):  
Solar Cells ◽  
High Throughput ◽  
High Efficiency ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Computational Screening ◽  
Excitonic Solar Cells

scholarly journals PN/PAs-WSe2 van der Waals heterostructures for solar cell and photodetector

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Xinyi Zheng ◽  
Yadong Wei ◽  
Kaijuan Pang ◽  
Ngeywo Kaner Tolbert ◽  
Dalin Kong ◽  
...  
Keyword(s):  
Refractive Index ◽  
Solar Cells ◽  
Negative Refractive Index ◽  
Wide Spectrum ◽  
Van Der Waals ◽  
Band Alignment ◽  
Ultraviolet Region ◽  
Type I ◽  
Type Ii ◽  
Van Der Waals Heterostructures

Abstract By first-principles calculations, we investigate the geometric stability, electronic and optical properties of the type-II PN-WSe2 and type-I PAs-WSe2 van der Waals heterostructures(vdWH). They are p-type semiconductors with indirect band gaps of 1.09 eV and 1.08 eV based on PBE functional respectively. By applying the external gate field, the PAs-WSe2 heterostructure would transform to the type-II band alignment from the type-I. With the increasing of magnitude of the electric field, two heterostructures turn into the n-type semiconductors and eventually into metal. Especially, PN/PAs-WSe2 vdWH are both high refractive index materials at low frequencies and show negative refractive index at high frequencies. Because of the steady absorption in ultraviolet region, the PAs-WSe2 heterostructure is a highly sensitive UV detector material with wide spectrum. The type-II PN-WSe2 heterostructure possesses giant and broadband absorption in the near-infrared and visible regions, and its solar power conversion efficiency of 13.8% is higher than the reported GaTe–InSe (9.1%), MoS2/p-Si (5.23%) and organic solar cells (11.7%). It does project PN-WSe2 heterostructure a potential for application in excitons-based solar cells.

scholarly journals Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

2017 ◽  
Vol 19 (15) ◽  
pp. 10133-10139 ◽  
Author(s):  
Ariel Lozano ◽  
Bruno Escribano ◽  
Elena Akhmatskaya ◽  
Javier Carrasco
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Electroactive Materials ◽  
Computational Screening ◽  
Inclusive Density ◽  
Selection Of

This work provides solid guidance for the selection of accurate and robust vdW-inclusive methods for high-throughput computational screening of layered electroactive materials.

Enhancement of Photovoltaic Device Performance in Close-Packed Nanowire Excitonic Solar Cells by Förster Resonance Energy Transfer (FRET)

2009 ◽  
Vol 1208 ◽  
Author(s):  
Karthik Shankar ◽  
Sanghoon Kim ◽  
Xinjian Feng ◽  
Arash Mohammadpour ◽  
Craig Alan Grimes
Keyword(s):  
Solar Cells ◽  
Spectral Range ◽  
High Efficiency ◽  
Nanowire Array ◽  
Nile Red ◽  
Molecular Structures ◽  
Zinc Phthalocyanine ◽  
Quantum Yields ◽  
Excitonic Solar Cells ◽  
Energy Acceptor

AbstractOur ability to fabricate close-packed single crystal rutile TiO2 nanowire arrays with average inter-wire distances of 5-10 nm allows us to create and control FRET-induced coupling effects, which can occur in this distance regime, in this architecture. We explored the use of such coupling to boost the performance of nanowire excitonic solar cells. Using Ru complex triplet dye N719 as the energy acceptor and fluorescent tetra tert-butyl substituted zinc phthalocyanine as the energy donor (see Fig. 1 for molecular structures), we obtained up to a four fold improvement in the quantum yield for red photons in the 660-690 nm spectral range. Similarly, by using a carboxylated unsymmetrical squaraine dye as the energy acceptor and highly fluorescent Nile Red dye as the donor (see Fig. 1 for molecular structures), we obtained 60% increased external quantum yields for photons in the 480-580 nm spectral range. For both systems, the use of FRET broadened spectral coverage and improved light harvesting. In this report, we also develop fundamental design principles in choosing donor-acceptor combinations for high efficiency FRET-enhanced solar cells in nanowire array architectures.

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.

scholarly journals Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Parameter Space ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Practical Method ◽  
Machine Learning Techniques ◽  
Learning Approaches ◽  
Van Der Waals Heterostructures ◽  
Computational Screening

<p>There are now, in principle, a limitless number of hybrid van der Waals heterostructures that can be built from the rapidly growing number of two-dimensional layers. The key question is how to explore this vast parameter space in a practical way. Computational methods can guide experimental work however, even the most efficient electronic structure methods such as density functional theory, are too time consuming to explore more than a tiny fraction of all possible hybrid 2D materials. Here we demonstrate that a combination of DFT and machine learning techniques provide a practical method for exploring this parameter space much more efficiently than by DFT or experiment. As a proof of concept we applied this methodology to predict the interlayer distance and band gap of bilayer heterostructures. Our methods quickly and accurately predicted these important properties 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.</p>

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