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.

scholarly journals Structural, electronic, and optical properties of quaternary alloys Al0.50Ga0.50NxSb1-x : a first-principles study

2020 ◽  
Vol 66 (6 Nov-Dec) ◽  
pp. 790
Author(s):  
M. Berber ◽  
N. Bouzouira ◽  
M. Mebrek ◽  
A. Boudali ◽  
H. Abid ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Infrared Region ◽  
Generalized Gradient ◽  
Quaternary Alloys ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Correlation Potential ◽  
First Time

In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, electronic and optical properties of Al0.50Ga0.50NxSb1-x in zincblende structure. The exchange and correlation potential is described by the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBEsol) coupled with TB-mBJ approaches. The studied structures shows that all structures are semiconductors and have a direct bandgap except Al0.50Ga0.50N0.25Sb0.75 which has a semi-metallic behavior. The optical properties such as refractive index, extinction coefficient and optical conductivity are discussed in detail. Our result shows these materials are considered as promising materials for optoelectronic applications in the visible and infrared region. To our knowledge this is the first time that a study has been done on this alloy and we would like it to serve as a reference for the next studies.

scholarly journals Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Energies ◽  
2021 ◽  
Vol 15 (1) ◽  
pp. 150
Author(s):  
Yin-Pai Lin ◽  
Boris Polyakov ◽  
Edgars Butanovs ◽  
Aleksandr A. Popov ◽  
Maksim Sokolov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Water Splitting ◽  
Excited States ◽  
Density Functional ◽  
Visible Region ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Functional Theory ◽  
Exchange Correlation

Transition metal dichalcogenide (TMD) MoS2 and WS2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchange-correlation functionals. In this work, the electronic structure and optical properties of studied hybrid nanomaterials are described in view of the influence of ZnO substrates thickness on the MoS2@ZnO and WS2@ZnO two-dimensional (2D) nanocomposites. The thicker ZnO substrate not only triggers the decrease of the imaginary part of dielectric function relatively to more thinner g-ZnO but also results in the less accumulated charge density in the vicinity of the Mo and W atoms at the conduction band minimum. Based on the results of our calculations, we predict that MoS2 and WS2 monolayers placed at g-ZnO substrate yield essential enhancement of the photoabsorption in the visible region of solar spectra and, thus, can be used as a promising catalyst for photo-driven water splitting applications.

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, Elastic, Electronic and Optical Properties of SrTMO3 (TM = Rh, Zr) Compounds: Insights from FP-LAPW Study

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2057 ◽  
Author(s):  
Areej Shawahni ◽  
Mohammed Abu-Jafar ◽  
Raed Jaradat ◽  
Tarik Ouahrani ◽  
Rabah Khenata ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Ultraviolet Region ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Far Ultraviolet ◽  
Theoretical Results ◽  
Good Agreement

The structural, mechanical, electronic and optical properties of SrTMO3 (TM = Rh, Zr) compounds are investigated by using first principle calculations based on density functional theory (DFT). The exchange-correlation potential was treated with the generalized gradient approximation (GGA) for the structural properties. Moreover, the modified Becke-Johnson (mBJ) approximation was also employed for the electronic properties. The calculated lattice constants are in good agreement with the available experimental and theoretical results. The elastic constants and their derived moduli reveal that SrRhO3 is ductile and SrZrO3 is brittle in nature. The band structure and the density of states calculations with mBJ-GGA predict a metallic nature for SrRhO3 and an insulating behavior for SrZrO3. The optical properties reveal that both SrRhO3 and SrZrO3 are suitable as wave reflectance compounds in the whole spectrum for SrRhO3 and in the far ultraviolet region (FUV) for SrZrO3.

Electronic and Optical Properties of the Zn and Mg Doped AlN

2010 ◽  
Vol 663-665 ◽  
pp. 195-198 ◽  
Author(s):  
Xue Mei Cai ◽  
Yuan Luo
Keyword(s):  
Optical Properties ◽  
Imaginary Part ◽  
Density Functional ◽  
Absorption Peak ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Pseudo Potential ◽  
Mg Doped

The electronic and optical properties of hexagonal wurtzite AlN doped with Zn and Mg are studied based on the density functional theory. The density of states, dielectric function and absorption spectra are calculated using plane-wave ultrasoft pseudo-potential and the generalized gradient approximation (GGA). The absorption peaks are found during 0-13 eV and 43-48 eV in Mg doped AlN, while in Zn doped AlN, only during 0-15eV. The absorption peak about 43-48 eV found in Mg doped AlN is due to the transition of the deep 2p energy level in Mg to conduction band. The first peak of the dielectric imaginary part is related to the transition of the doped atoms. The peak of the dielectric imaginary part and absorption peak appears about 8 eV is due to the transition of N 2p to Al 3p state. Results show that the electronic and the optical properties of hexagonal wurtzite AlN are directly related to the electronic structure of the impurities in the crystal.

Study of Structural, Electronic and Optical Properties of Lanthanum Doped Perovskite PZT Using Density Functional Theory

2017 ◽  
Vol 864 ◽  
pp. 127-132 ◽  
Author(s):  
N.H. Hussin ◽  
Mohamad Fariz Mohamad Taib ◽  
Mohd Hazrie Samat ◽  
N. Jon ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Ferroelectric Materials ◽  
Good Prediction ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties

Ferroelectric materials of lanthanum (La) doped PbZrTiO3 (PLZT) were investigated via first principles study. The structural, electronic and optical properties of PLZT in tetragonal structure (P4mm space group) were performed in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA) methods. The calculated results of structural properties of PLZT were seen to be approximately close to the experimental data. The results of the electronic part were covered with the calculation of energy band gap and density of states (DOS). The highest valence band (VB) which lies at the Fermi level (EF) was dominated by the O 2p at F point. The conduction band (CB) of PLZT occurred at G point, which was primarily dominated by Ti 3d mixed at Pb and La p-state. Whereas the optical part was covered with the refractive index and absorption. The refractive index, n and the extinction coefficient, k were calculated with respect to photon energy. Those results obtained could be such a good prediction in studying parameters and properties of new materials.

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.

Density functional theory study of the effect of Vanadium doping on electronic and optical properties of NiO

2019 ◽  
Vol 08 (02) ◽  
pp. 1950007
Author(s):  
Fidele J. Twagirayezu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Optical Transition ◽  
Function Analysis ◽  
Potential Candidate ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Vanadium Doping

The effect of Vanadium (V) doping on electronic and optical properties of NiO is discussed. Electronic and optical properties of a 32-atom supercell of V[Formula: see text]Ni[Formula: see text]O [Formula: see text] obtained from first-principles calculations, performed within density functional theory (DFT), using the generalized gradient approximation (GGA) with the Hubbard potential [Formula: see text] were studied and compared to those of a 32-atom supercell of pure NiO. From the electronic structure and complex dielectric function analysis, the V doping causes the reduction of the bandgap by inducing the localized V [Formula: see text] state in the NiO bandgap region, and the first optical transition for V-doped NiO occurs at a lower frequency than the one for the intrinsic NiO. The bandgap shrinkage to about 2 eV makes NiO when doped with V a potential candidate for visible light range application in photocatalytic applications. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for V-doped NiO are compared to those of pristine NiO.

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