Interfacial properties of borophene contacts with two-dimensional semiconductors

2017 ◽  
Vol 19 (35) ◽  
pp. 23982-23989 ◽  
Author(s):  
Jie Yang ◽  
Ruge Quhe ◽  
Shenyan Feng ◽  
Qiaoxuan Zhang ◽  
Ming Lei ◽  
...  
Keyword(s):  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Dft Method ◽  
Interfacial Properties ◽  
Group Iv ◽  
Two Dimensional ◽  
Functional Theory ◽  
Group V ◽  
Two Dimensional Materials ◽  
Metal Dichalcogenides

Interfacial properties of β12phase borophene contacts with other common two-dimensional materials (transition-metal dichalcogenides, group IV-enes and group V-enes) have been systematically studied using a density functional theory (DFT) method.

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

Excitons in two-dimensional atomic layer materials from time-dependent density functional theory: mono-layer and bi-layer hexagonal boron nitride and transition-metal dichalcogenides

2020 ◽  
Vol 22 (5) ◽  
pp. 2908-2916 ◽  
Author(s):  
Yasumitsu Suzuki ◽  
Kazuyuki Watanabe
Keyword(s):  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Transition Metal Dichalcogenides ◽  
Atomic Layer ◽  
Time Dependent ◽  
Two Dimensional ◽  
Functional Theory ◽  
Mono Layer ◽  
Metal Dichalcogenides ◽  
Dependent Density

Time-dependent density functional theory has been applied to the calculation of absorption spectra for two dimensional atomic layer materials: mono-layer and bi-layer hexagonal boron nitride and mono-layer transition metal dichalcogenides.

scholarly journals Molecular Adsorption of NH3 and NO2 on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study

Nanomaterials ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 1215
Author(s):  
Shimeles Shumi Raya ◽  
Abu Saad Ansari ◽  
Bonggeun Shong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Dielectric Materials ◽  
Molecular Adsorption ◽  
Two Dimensional ◽  
Functional Theory ◽  
Molecular Adsorbates ◽  
Semiconducting Properties ◽  
Metal Dichalcogenides

Due to their atomic thicknesses and semiconducting properties, two-dimensional transition metal dichalcogenides (TMDCs) are gaining increasing research interest. Among them, Hf- and Zr-based TMDCs demonstrate the unique advantage that their oxides (HfO2 and ZrO2) are excellent dielectric materials. One possible method to precisely tune the material properties of two-dimensional atomically thin nanomaterials is to adsorb molecules on their surfaces as non-bonded dopants. In the present work, the molecular adsorption of NO2 and NH3 on the two-dimensional trigonal prismatic (1H) and octahedral (1T) phases of Hf and Zr dichalcogenides (S, Se, Te) is studied using dispersion-corrected periodic density functional theory (DFT) calculations. The adsorption configuration, energy, and charge-transfer properties during molecular adsorption are investigated. In addition, the effects of the molecular dopants (NH3 and NO2) on the electronic structure of the materials are studied. It was observed that the adsorbed NH3 donates electrons to the conduction band of the Hf (Zr) dichalcogenides, while NO2 receives electrons from the valance band. Furthermore, the NO2 dopant affects than NH3 significantly. The resulting band structure of the molecularly doped Zr and Hf dichalcogenides are modulated by the molecular adsorbates. This study explores, not only the properties of the two-dimensional 1H and 1T phases of Hf and Zr dichalcogenides (S, Se, Te), but also tunes their electronic properties by adsorbing non-bonded dopants.

scholarly journals Insight into the Anchoring Effect of Two-Dimensional TiX2 (X = S, Se, Te) Materials for Lithium-Sulfur Batteries: A DFT Study

2021 ◽  
Author(s):  
Qiao Wu ◽  
Yuchao Chen ◽  
Xiaoqian Hao ◽  
Tianjiao Zhu ◽  
Yongan Cao ◽  
...  
Keyword(s):  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Discharge Process ◽  
Two Dimensional ◽  
Functional Theory ◽  
Anchoring Effect ◽  
Adsorption Behaviors ◽  
Lithium Sulfur Batteries ◽  
Metal Dichalcogenides ◽  
Lithium Sulfur

Abstract It is desirable to develop suitable anchoring materials to restrain the notorious shuttle phenomenon in lithium-sulfur (Li-S) batteries. Two-dimensional transition metal dichalcogenides (2D TMDs), especially TiS2, with excellent physicochemical properties have attracted much attention. Here, density functional theory (DFT) computations were performed to systematically explore the adsorption behaviors of lithium polysulfides (LiPSs) over TiX2 (X = S, Se, Te) monolayer. It is concluded that TiS2 shows the best anchoring effect owing to the strongest adsorption energy, and the intrinsic structures of LiPSs after adsorption could be preserved by calculating the decomposition energy. Moreover, the low diffusion energy barrier of Li2S on TiS2 surface is expected to accelerate the kinetics during the charge/discharge process. Based on a series of calculations and discussion, we can theoretically demonstrate that TiS2, as an anchoring material, has advantages over TiSe2 and TiTe2 in enhancing Li-S batteries performance.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

Strong coupling in two-dimensional materials-based nanostructures: a review

2022 ◽  
Author(s):  
Ye Ming Qing ◽  
Yongze Ren ◽  
Dangyuan Lei ◽  
Hui Feng Ma ◽  
Tie Jun Cui
Keyword(s):  
Strong Coupling ◽  
Coupling Effect ◽  
Transition Metal Dichalcogenides ◽  
Hybrid Nanostructures ◽  
Two Dimensional ◽  
Strong Light ◽  
Two Dimensional Materials ◽  
Potential Applications ◽  
Metal Dichalcogenides ◽  
Emission Behavior

Abstract Strong interaction between electromagnetic radiation and matter leads to the formation of hybrid light-matter states, making the absorption and emission behavior different from those of the uncoupled states. Strong coupling effect results in the famous Rabi splitting and the emergence of new polaritonic eigenmodes, exhibiting spectral anticrossing behavior and unique energy-transfer properties. In recent years, there has been a rapidly increasing number of works focusing on strong coupling between nanostructures and two-dimensional materials (2DMs), because of the exceptional properties and applications they demonstrate. Here, we review the significant recent advances and important developments of strong light-matter interactions in 2DMs-based nanostructures. We adopt the coupled oscillator model to describe the strong coupling and give an overview of various hybrid nanostructures to realize this regime, including graphene-based nanostructures, black phosphorus-based nanostructures, transition-metal dichalcogenides-based nanostructures, etc. In addition, we discuss potential applications that can benefit from these effects and conclude our review with a perspective on the future of this rapidly emerging field.

scholarly journals Strain-induced effects on the electronic properties of 2D materials

2020 ◽  
Vol 10 ◽  
pp. 184798042090256 ◽  
Author(s):  
Sara Postorino ◽  
Davide Grassano ◽  
Marco D’Alessandro ◽  
Andrea Pianetti ◽  
Olivia Pulci ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
2D Materials ◽  
Transition Metal Dichalcogenides ◽  
Many Body ◽  
Functional Theory ◽  
Metal Dichalcogenides ◽  
Extreme Sensitivity ◽  
Nonuniform Strain

Thanks to the ultrahigh flexibility of 2D materials and to their extreme sensitivity to applied strain, there is currently a strong interest in studying and understanding how their electronic properties can be modulated by applying a uniform or nonuniform strain. In this work, using density functional theory (DFT) calculations, we discuss how uniform biaxial strain affects the electronic properties, such as ionization potential, electron affinity, electronic gap, and work function, of different classes of 2D materials from X-enes to nitrides and transition metal dichalcogenides. The analysis of the states in terms of atomic orbitals allows to explain the observed trends and to highlight similarities and differences among the various materials. Moreover, the role of many-body effects on the predicted electronic properties is discussed in one of the studied systems. We show that the trends with strain, calculated at the GW level of approximation, are qualitatively similar to the DFT ones solely when there is no change in the character of the valence and conduction states near the gap.

scholarly journals A Horizontal-Gate Monolayer MoS2 Transistor Based on Image Force Barrier Reduction

Nanomaterials ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 1245 ◽  
Author(s):  
Kun Yang ◽  
Hongxia Liu ◽  
Shulong Wang ◽  
Wei Li ◽  
Tao Han
Keyword(s):  
Carrier Mobility ◽  
Transition Metal Dichalcogenides ◽  
Image Force ◽  
Drain Current ◽  
Equivalent Model ◽  
Two Dimensional ◽  
Monolayer Mos2 ◽  
Two Dimensional Materials ◽  
Metal Dichalcogenides ◽  
New Generation

Transition metal dichalcogenides (TMDCs) have received wide attention as a new generation of semiconductor materials. However, there are still many problems to be solved, such as low carrier mobility, contact characteristics between metal and two-dimensional materials, and complicated fabrication processes. In order to overcome these problems, a large amount of research has been carried out so that the performance of the device has been greatly improved. However, most of these studies are based on complicated fabrication processes which are not conducive to the improvement of integration. In view of this problem, a horizontal-gate monolayer MoS2 transistor based on image force barrier reduction is proposed, in which the gate is in the same plane as the source and drain and comparable to back-gated transistors on-off ratios up to 1 × 104 have been obtained. Subsequently, by combining the Y-Function method (YFM) and the proposed diode equivalent model, it is verified that Schottky barrier height reduction is the main reason giving rise to the observed source-drain current variations. The proposed structure of the device not only provides a new idea for the high integration of two-dimensional devices, but also provides some help for the study of contact characteristics between two-dimensional materials and metals.

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