scholarly journals Tuning Electronic Properties of GaSe/Silicane Van der Waals Heterostructure by External Electric Field and Strain: A First-Principle Study

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Gang Xu ◽  
Hao Lei
Keyword(s):  
Electric Field ◽  
Band Gap ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type I ◽  
First Principle ◽  
Type Ii ◽  
Direct Band Gap ◽  
Direct Band ◽  
Vdw Heterostructure

The electronic structure of GaSe/silicane (GaSe/SiH) van der Waals (vdW) heterostructure in response to a vertical electric field and strain was studied via first-principle calculations. The heterostructure had indirect band gap characteristics in the range [−1.0, −0.4] V/Å and direct band gap features in the range [−0.3, 0.2] V/Å. Furthermore, a type-II to type-I band alignment transition appeared at −0.7 and −0.3 V/Å. Additionally, the GaSe/SiH vdW heterostructure had a type-II band alignment under strain, but an indirect to direct band gap semiconductor transition occurred at −3%. These results indicated that the GaSe/SiH vdW heterostructure may have applications in novel nanoelectronic and optoelectronic devices.

Electric field and uniaxial strain tunable electronic properties of the InSb/InSe heterostructure

2020 ◽  
Vol 22 (36) ◽  
pp. 20712-20720
Author(s):  
Zhu Wang ◽  
Fangwen Sun ◽  
Jian Liu ◽  
Ye Tian ◽  
Zhihui Zhang ◽  
...  
Keyword(s):  
Electric Field ◽  
Band Gap ◽  
Electronic Properties ◽  
Uniaxial Strain ◽  
Band Alignment ◽  
Type Ii ◽  
Direct Band Gap ◽  
Direct Band

The InSb/InSe heterostructure with tunable electronic properties has a direct band gap and an intrinsic type-II band alignment.

Achieving a direct band gap and high power conversion efficiency in an SbI3/BiI3 type-II vdW heterostructure via interlayer compression and electric field application

2019 ◽  
Vol 21 (5) ◽  
pp. 2619-2627 ◽  
Author(s):  
Kang Lai ◽  
Hongxing Li ◽  
Yuan-Kai Xu ◽  
Wei-Bing Zhang ◽  
Jiayu Dai
Keyword(s):  
Electric Field ◽  
Power Conversion ◽  
Field Application ◽  
Type Ii ◽  
High Power Conversion Efficiency ◽  
Photovoltaic Properties ◽  
Direct Band Gap ◽  
Vertical Electric Field ◽  
Direct Band ◽  
Vdw Heterostructure

Interlayer compression and vertical electric field application improve the electronic and photovoltaic properties of type-II vdW heterostructures with an indirect gap.

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

Vertical strain and electric field tunable electronic properties of type-II band alignment C2N/InSe van der Waals heterostructure

2019 ◽  
Vol 716 ◽  
pp. 155-161 ◽  
Author(s):  
Khang D. Pham ◽  
Nguyen N. Hieu ◽  
Le M. Bui ◽  
Huynh V. Phuc ◽  
Bui D. Hoi ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Vertical Strain ◽  
Van Der Waals Heterostructure

scholarly journals Properties of Novel Non-Silicon Materials for Photovoltaic Applications: A First-Principle Insight

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2006 ◽  
Author(s):  
Murugesan Rasukkannu ◽  
Dhayalan Velauthapillai ◽  
Federico Bianchini ◽  
Ponniah Vajeeston
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Crystalline Silicon ◽  
Visible Region ◽  
Initial Population ◽  
First Principle ◽  
Direct Band Gap ◽  
Depth Analysis ◽  
Photovoltaic Applications ◽  
Direct Band

Due to the low absorption coefficients of crystalline silicon-based solar cells, researchers have focused on non-silicon semiconductors with direct band gaps for the development of novel photovoltaic devices. In this study, we use density functional theory to model the electronic structure of a large database of candidates to identify materials with ideal properties for photovoltaic applications. The first screening is operated at the GGA level to select only materials with a sufficiently small direct band gap. We extracted twenty-seven candidates from an initial population of thousands, exhibiting GGA band gap in the range 0.5–1 eV. More accurate calculations using a hybrid functional were performed on this subset. Based on this, we present a detailed first-principle investigation of the four optimal compounds, namely, TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO. The direct band gap of these materials is between 1.1 and 2.26 eV. In the visible region, the absorption peaks that appear in the optical spectra for these compounds indicate high absorption intensity. Furthermore, we have investigated the structural and mechanical stability of these compounds and calculated electron effective masses. Based on in-depth analysis, we have identified TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO as very promising candidates for photovoltaic applications.

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.

Vertical strain and electric field tunable band alignment in type-II ZnO/MoSSe van der Waals heterostructures

2021 ◽  
Author(s):  
Pan Wang ◽  
Yixin Zong ◽  
Hao Liu ◽  
Hongyu Wen ◽  
Yueyang Liu ◽  
...  
Keyword(s):  
Electric Field ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Van Der Waals Heterostructures ◽  
Vertical Strain

The band alignment of type-II ZnO/MoSSe vdWH can be tuned to types I and III by strain and the electric field.

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