scholarly journals Manipulable Electronic and Optical Properties of Two-Dimensional MoSTe/MoGe2N4 van der Waals Heterostructures

Nanomaterials ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 3338
Author(s):  
Jiali Wang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Junfeng Ren ◽  
Xiaobo Yuan
Keyword(s):  
Optical Properties ◽  
Absorption Coefficient ◽  
High Performance ◽  
Density Functional ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
Electronic And Optical Properties ◽  
Wide Range ◽  
Direct Band

van der Waals heterostructures (vdWHs) can exhibit novel physical properties and a wide range of applications compared with monolayer two-dimensional (2D) materials. In this work, we investigate the electronic and optical properties of MoSTe/MoGe2N4 vdWH under two different configurations using the VASP software package based on density functional theory. The results show that Te4-MoSTe/MoGe2N4 vdWH is a semimetal, while S4-MoSTe/MoGe2N4 vdWH is a direct band gap semiconductor. Compared with the two monolayers, the absorption coefficient of MoSTe/MoGe2N4 vdWH increases significantly. In addition, the electronic structure and the absorption coefficient can be manipulated by applying biaxial strains and changing interlayer distances. These studies show that MoSTe/MoGe2N4 vdWH is an excellent candidate for high-performance optoelectronic devices.

scholarly journals Structural, electronic and optical properties of PtSe2-InSe van der Waals heterostructures

2021 ◽  
Author(s):  
Zang yu
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Interlayer Coupling ◽  
Full Potential ◽  
Potential Candidate ◽  
Generalized Gradient ◽  
Van Der Waals Heterostructures ◽  
Electronic And Optical Properties ◽  
Total Energies

We studied the structural, electronic and optical properties of PtSe2/InSe van der Waals heterostructures (vdWh) using first principles calculations based on density functional theory (DFT). The total energies were calculated within the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) for the exchange-correlation potential. It is found that the PtSe2/InSe vdWh band gaps vary tunable via changing the interlayer coupling. The optical constants, including the dielectric function ε(w), the refractive index n(w) and the reflectivity R(w), are calculated for radiation energies up to 50 eV. This vdWh seem to be a potential candidate of optoelectronic devices.

Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
Daniela Gogova ◽  
Mohamed M. Fadlallah ◽  
Nguyen V. Chuong ◽  
Mitra Ghergherehchi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Doped Graphene ◽  
C And N

The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations.

Monoelemental two-dimensional iodinene nanosheets: a first-principles study of the electronic and optical properties

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
C. Stampfl ◽  
M. Faraji ◽  
Bohayra Mortazavi ◽  
Mohamed Fadlallah ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Blue Shift ◽  
Two Dimensional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Exchange Correlation ◽  
Wide Range ◽  
First Time

Abstract Very recently, two-dimensional (2D) iodinene, a novel layered and buckled structure has been successfully fabricated [Mengmeng Qian et al., Adv. Mater. (2020) 2004835]. Motivated by this latest experimental accomplishment, for the first time we conduct density functional theory, firstprinciples calculations to explore the structural, electronic, and optical properties of monolayer, few-layer and bulk iodinene. Unlike the majority of monoelemental 2D lattices, iodinene is predicted to be an intrinsic semiconductor. On the basis of calculations using the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation functional and the Heyd-Scuseria-Ernzerhof (HSE06) functional, it is shown that the electronic bandgap of iodinene decreases with increasing the number of atomic layers. Our HSE06 results reveal that the bandgap of iodinene decreases from 2.08 to 1.28 eV as the number of atomic layers change from one to five, highlighting the finely tunable bandgap. The optical study shows the monolayer has the ability to absorb a wide range of ultraviolet light, more than multilayers and bulk iodinene. As the number of layers increases, the absorption spectra exhibits a blue shift relative to monolayer iodinene. This study confirms the remarkable prospect for the application of iodinene in nanoelectronics and optoelectronics owing to its intrinsic semiconducting nature.

Band alignment and optical features in Janus-MoSeTe/X(OH)2 (X = Ca, Mg) van der Waals heterostructures

2019 ◽  
Vol 21 (46) ◽  
pp. 25849-25858 ◽  
Author(s):  
Dat D. Vo ◽  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Optical Properties ◽  
Van Der Waals ◽  
Band Alignment ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
Electronic And Optical Properties ◽  
Application Range ◽  
Two Dimensional Materials

van der Waals heterostructures can be effectively used to enhance the electronic and optical properties and extend the application range of two-dimensional materials.

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