Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2monolayer

2015 ◽  
Vol 3 (37) ◽  
pp. 9603-9608 ◽  
Author(s):  
Yu Wang ◽  
Yafei Li ◽  
Zhongfang Chen
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Properties ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Structural And Electronic Properties ◽  
High Carrier ◽  
Indirect Band Gap

The PdS2monolayer has distinguished structural properties from other transition metal disulfides, and also has rather high carrier mobilities. It is semiconducting with a moderate indirect band gap, which could be effectively tuned by applying a tensile strain.

scholarly journals Prediction of the structural and electronic properties of MoxTi1−xS2 monolayers via first principle simulations

2020 ◽  
Vol 10 ◽  
pp. 184798042095509
Author(s):  
Ankit Kumar Verma ◽  
Federico Raffone ◽  
Giancarlo Cicero
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Transition Metal Dichalcogenides ◽  
Stable Phase ◽  
Two Dimensional ◽  
Electron Hole ◽  
Effective Electron ◽  
Wide Range ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

Two-dimensional transition metal dichalcogenides have gained great attention because of their peculiar physical properties that make them interesting for a wide range of applications. Lately, alloying between different transition metal dichalcogenides has been proposed as an approach to control two-dimensional phase stability and to obtain compounds with tailored characteristics. In this theoretical study, we predict the phase diagram and the electronic properties of Mo xTi1− xS2 at varying stoichiometry and show how the material is metallic, when titanium is the predominant species, while it behaves as a p-doped semiconductor, when approaching pure MoS2 composition. Correspondingly, the thermodynamically most stable phase switches from the tetragonal to the hexagonal one. Further, we present an example which shows how the proposed alloys can be used to obtain new vertical two-dimensional heterostructures achieving effective electron/hole separation.

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

scholarly journals Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8016-8026 ◽  
Author(s):  
Fazel Shojaei ◽  
Maryam Azizi ◽  
Zabiollah Mahdavifar ◽  
Busheng Wang ◽  
Gilles Frapper
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Two Dimensional ◽  
Copper Halide ◽  
New Class ◽  
Two Dimensional Materials ◽  
Bonding Properties ◽  
High Carrier ◽  
Indirect Band Gap ◽  
Very High

The physical and bonding properties of a new class of two-dimensional materials – CuXSe2 (X = Cl, Br) – are investigated using first-principles methods. 2D CuXSe2 are indirect band gap and possess extremely anisotropic and very high carrier mobilities.

scholarly journals Theoretical Prediction of the Structural and Electronic Properties of a Single Layer Graphene-like Two-dimensional Janus GaInSTe

2021 ◽  
Vol 37 (2) ◽  
Author(s):  
Nguyen Van Chuong ◽  
Nguyen Ngoc Hieu ◽  
Nguyen Van Hieu
Keyword(s):  
Electric Field ◽  
Band Gap ◽  
Electronic Properties ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Two Dimensional ◽  
Direct Band Gap ◽  
Structural And Electronic Properties ◽  
Direct Band ◽  
New Type

This paper constructs a new type of two-dimensional graphene-like Janus GaInSTe monolayer and systematically investigates its structural and electronic properties as well as the effect of external electric field using first-principles calculations. In the ground state, Janus GaInSTe monolayer is dynamically stable with no imaginary frequencies in its phonon spectrum and possesses a direct band gap semiconductor. The band gap of Janus GaInSTe monolayer can be tuned by applying an electric field, which leads the different transitions from semiconductor to metal, and from indirect to direct band gap. These findings show a great potential application of Janus GaInSTe material for designing next-generation devices.

Influence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atoms

Doklady BGUIR ◽  
2022 ◽  
Vol 19 (8) ◽  
pp. 87-91
Author(s):  
M. S. Baranava
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Periodic Structures ◽  
Fundamental Property ◽  
Lattice Constants ◽  
Exchange Correlation ◽  
Transition Metal Atoms ◽  
Structural And Electronic Properties ◽  
Functional Classes

The influence of the exchange-correlation functional on the crystal fundamental property calculation is shown. CrGeTe3, compound with transition metals, was used for the simulation of structural and electronic properties. The calculations were carried out using such functional classes as LDA and GGA. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.

scholarly journals Tunable Electronic Properties of Lateral Monolayer Transition Metal Dichalcogenide Superlattice Nanoribbons

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 534
Author(s):  
Jinhua Wang ◽  
Gyaneshwar P. Srivastava
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Valence Band Maximum ◽  
Impurity Level ◽  
Asymmetric Structure ◽  
Transition Metal Dichalcogenide ◽  
Structural And Electronic Properties ◽  
Gap States

The structural stability and structural and electronic properties of lateral monolayer transition metal chalcogenide superlattice zigzag and armchair nanoribbons have been studied by employing a first-principles method based on the density functional theory. The main focus is to study the effects of varying the width and periodicity of nanoribbon, varying cationic and anionic elements of superlattice parent compounds, biaxial strain, and nanoribbon edge passivation with different elements. The band gap opens up when the (MoS2)3/(WS2)3 and (MoS2)3/(MoTe2)3 armchair nanoribbons are passivated by H, S and O atoms. The H and O co-passivated (MoS2)3/(WS2)3 armchair nanoribbon exhibits higher energy band gap. The band gap with the edge S vacancy connecting to the W atom is much smaller than the S vacancy connecting to the Mo atom. Small band gaps are obtained for both edge and inside Mo vacancies. There is a clear difference in the band gap states between inside and edge Mo vacancies for symmetric nanoribbon structure, while there is only a slight difference for asymmetric structure. The electronic orbitals of atoms around Mo vacancy play an important role in determining the valence band maximum, conduction band minimum, and impurity level in the band gap.

scholarly journals Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Nanomaterials ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 2037
Author(s):  
Yue Guan ◽  
Xiaodan Li ◽  
Ruixia Niu ◽  
Ningxia Zhang ◽  
Taotao Hu ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Photogenerated Electron ◽  
Strain Range ◽  
Band Alignment ◽  
Type Ii ◽  
Electron Hole ◽  
Structural And Electronic Properties ◽  
Indirect Band Gap

First-principle calculations based on the density functional theory (DFT) are implemented to study the structural and electronic properties of the SiS2/WSe2 hetero-bilayers. It is found that the AB-2 stacking model is most stable among all the six SiS2/WSe2 heterostructures considered in this work. The AB-2 stacking SiS2/WSe2 hetero-bilayer possesses a type-II band alignment with a narrow indirect band gap (0.154 eV and 0.738 eV obtained by GGA-PBE and HSE06, respectively), which can effectively separate the photogenerated electron–hole pairs and prevent the recombination of the electron–hole pairs. Our results revealed that the band gap can be tuned effectively within the range of elastic deformation (biaxial strain range from −7% to 7%) while maintaining the type-II band alignment. Furthermore, due to the effective regulation of interlayer charge transfer, the band gap along with the band offset of the SiS2/WSe2 heterostructure can also be modulated effectively by applying a vertical external electric field. Our results offer interesting alternatives for the engineering of two-dimensional material-based optoelectronic nanodevices.

scholarly journals Ab-Initio Study of Electronic and Structural Properties for BaSnO3 Compound Using DFT Calculations and FP-LAPW Technique in Wein2k Software

2021 ◽  
Author(s):  
Zubair Ashraf ◽  
Daud Rafique ◽  
Tahir Mehmood ◽  
Daniyal Akbar
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
Experimental Studies ◽  
High Mobility ◽  
Cubic Phase ◽  
Wide Range ◽  
Structural And Electronic Properties ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Valence Bands

Abstract (Perovskites Photovoltaic) PPV cells are the hottest topics in solar cells in the recent years, because of the remarkable structural and electronic properties and hence rapid progress in material science. The Challenge associated with high-mobility BaSnO3 films is to grow. It shows high carrier mobility and UV-visible transparency has been attracting more and more attention as a very promising component for the next generation opto-electronics. Here, we demonstrate a Structural and Electronics properties (Sp and Ep), To characterize this compound theoretical calculation have been performed by using first principal method and the results show BaSnO3 is conductor at 0eV i.e. room temperature and gaining energy make more conduction transferring more electrons from conduction to valence bands. BaSnO3 shows 5.78e.v maximum for the conduction. We have studied this compound in ideal cubic phase. At 0° Kelvin calculation are performed to get different properties. No experimental studies have been done on this compound. And it was difficult to accumulate its experimental data. WC-GGA is used for the study of structural properties of BaSnO3. This Correlation potential can also be used for the calculation of the various perovskite. Depending on the cubic (ABX3) composition, perovskites exhibit a wide range of structural and electronic properties, which are optimized for different applications.

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