Direct/indirect band gap tunability in van der Waals heterojunctions based on ternary 2D materials Mo1−x W x Y2

2019 ◽  
Vol 31 (50) ◽  
pp. 505302 ◽  
Author(s):  
Mengjuan Zhang ◽  
Jiangling Pan ◽  
Wenzhe Zhou ◽  
Aolin Li ◽  
Fangping Ouyang
2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  

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.


2016 ◽  
Vol 6 (1) ◽  
Author(s):  
G. W. Mudd ◽  
M. R. Molas ◽  
X. Chen ◽  
V. Zólyomi ◽  
K. Nogajewski ◽  
...  

Nanoscale ◽  
2018 ◽  
Vol 10 (35) ◽  
pp. 16759-16764 ◽  
Author(s):  
Chunxiao Zhang ◽  
Huaqing Huang ◽  
Xiaojuan Ni ◽  
Yinong Zhou ◽  
Lei Kang ◽  
...  

The critical role of de-charge transfer in tuning the band gap of layered 2D materials.


RSC Advances ◽  
2017 ◽  
Vol 7 (70) ◽  
pp. 44394-44400 ◽  
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Xiao-Lin Cai ◽  
Wei-Yang Yu ◽  
Li-Wei Zhang ◽  
...  

Based on ab initio calculations, we identify that the arsenene/Ca(OH)2 van der Waals heterostructure is an indirect-band-gap semiconductor and find that its electronic and photocatalytic properties can be continuously tuned by external strain.


2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  

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.


Author(s):  
Xiaoqiu Guo ◽  
Ruixin Yu ◽  
Jingwen Jiang ◽  
Zhuang Ma ◽  
Xiuwen Zhang

Topological insulation is widely predicted in two-dimensional (2D) materials realized by epitaxial growth or van der Waals (vdW) exfoliation. Such 2D topological insulators (TI’s) host many interesting physical properties such...


Author(s):  
Sanjay K. Behura ◽  
Alexis Miranda ◽  
Sasmita Nayak ◽  
Kayleigh Johnson ◽  
Priyanka Das ◽  
...  

Electronics ◽  
2021 ◽  
Vol 10 (9) ◽  
pp. 988
Author(s):  
Chrysa Aivalioti ◽  
Alexandros Papadakis ◽  
Emmanouil Manidakis ◽  
Maria Kayambaki ◽  
Maria Androulidaki ◽  
...  

Nickel oxide (NiO) is a p-type oxide and nitrogen is one of the dopants used for modifying its properties. Until now, nitrogen-doped NiO has shown inferior optical and electrical properties than those of pure NiO. In this work, we present nitrogen-doped NiO (NiO:N) thin films with enhanced properties compared to those of the undoped NiO thin film. The NiO:N films were grown at room temperature by sputtering using a plasma containing 50% Ar and 50% (O2 + N2) gases. The undoped NiO film was oxygen-rich, single-phase cubic NiO, having a transmittance of less than 20%. Upon doping with nitrogen, the films became more transparent (around 65%), had a wide direct band gap (up to 3.67 eV) and showed clear evidence of indirect band gap, 2.50–2.72 eV, depending on %(O2-N2) in plasma. The changes in the properties of the films such as structural disorder, energy band gap, Urbach states and resistivity were correlated with the incorporation of nitrogen in their structure. The optimum NiO:N film was used to form a diode with spin-coated, mesoporous on top of a compact, TiO2 film. The hybrid NiO:N/TiO2 heterojunction was transparent showing good output characteristics, as deduced using both I-V and Cheung’s methods, which were further improved upon thermal treatment. Transparent NiO:N films can be realized for all-oxide flexible optoelectronic devices.


2021 ◽  
Author(s):  
Mingming Jiang ◽  
Yang Liu ◽  
Ruiming Dai ◽  
Kai Tang ◽  
Peng Wan ◽  
...  

Suffering from the indirect band gap, low carrier mobility, and large lattice mismatch with other semiconductor materials, one of the current challenges in Si-based materials and structures is to prepare...


2019 ◽  
Vol 3 (3) ◽  
Author(s):  
Hugo Henck ◽  
Debora Pierucci ◽  
Jihene Zribi ◽  
Federico Bisti ◽  
Evangelos Papalazarou ◽  
...  

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