A5017773373- 2D Materials and Applications
- MXene and MAX Phase Materials
- Chalcogenide Semiconductor Thin Films
- Perovskite Materials and Applications
- Graphene research and applications
- Crystal Structures and Properties
- Solid-state spectroscopy and crystallography
- Quantum Dots Synthesis And Properties
- Heusler alloys: electronic and magnetic properties
- Optical properties and cooling technologies in crystalline materials
- Advanced Thermoelectric Materials and Devices
- Boron and Carbon Nanomaterials Research
- Luminescence Properties of Advanced Materials
- ZnO doping and properties
- GaN-based semiconductor devices and materials
- Advanced Photocatalysis Techniques
- Solid State Laser Technologies
- Electronic and Structural Properties of Oxides
- Inorganic Chemistry and Materials
- Copper-based nanomaterials and applications
- Ga2O3 and related materials
- Thermal Expansion and Ionic Conductivity
- Magnetic and transport properties of perovskites and related materials
- Gas Sensing Nanomaterials and Sensors
- Semiconductor materials and interfaces
Van Lang University
2022-2025
Institute for Computational Science and Technology
2022-2025
HCMC Hospital of Dermato Venereology
2024
Sandia National Laboratories
2023
Ton Duc Thang University
2017-2022
Viet Nam University Of Traditional Medicine
2019-2021
Riphah International University
2021
Computational Physics (United States)
2019
Ho Chi Minh City University of Industry and Trade
2018
Yeungnam University
2017-2018
The breaking of the vertical symmetry in Janus monochalcogenides gave rise to many properties that were not present original monochalcogenide monolayers. However, recent papers have often focused only on containing S, Se, and Te elements despite O is also one group VI chalcogen elements. In this paper, we systematically investigate electronic, transport, optical, thermoelectric monolayers ${\mathrm{In}}_{2}X\mathrm{O}$ ($X=\mathrm{S},\mathrm{Se},\mathrm{Te}$) using first-principles...
Two-dimensional graphene-based van der Waals heterostructures have received considerable interest because of their intriguing characteristics compared with the constituent single-layer two-dimensional materials. Here, we investigate interfacial characteristics, Schottky contact, and optical performance $\mathrm{graphene}/{\mathrm{Ga}}_{2}\mathrm{SSe}$ (vdW) heterostructure using first-principles calculations. The effects stacking patterns, electric gating, interlayer coupling on properties...
In the present work, we investigate systematically electronic and optical properties of Janus ZrSSe using first-principles calculations. Our calculations demonstrate that monolayer is an indirect semiconductor at equilibrium. The band gap 1.341 eV Heyd-Scuseria-Ernzerhof hybrid functional, larger than ZrSe2 smaller ZrS2 monolayer. Based on analysis edge alignment, confirm possesses photocatalytic activities can be used in water splitting applications. While strain engineering plays important...
In this paper, detailed investigations of the electronic and optical properties a Janus SnSSe monolayer under biaxial strain electric field using <italic>ab initio</italic> methods are presented.
Van der Waals heterostructures, created by putting graphene on other two-dimensional semiconducting materials, have become an effective strategy to enhance the physical properties and extend possible applications of (2D) materials. Motivated successful synthesis a graphene/${\mathrm{PbI}}_{2}$ heterostructure in recent experiment [Nat. Commun. 11, 823 (2020)], here we use first-principles calculations construct investigate electronic interface characteristics heterostructure. We find that...
Nonmetal doping is an effective approach to modify the electronic band structure and enhance photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine fundamental properties single-layer BiOBr doped with boron (B) phosphorus (P) atoms. The stability models investigated based on formation energies, where substitutional found be energetically more stable under O-rich conditions than Bi-rich ones. results showed that P atoms reduced bandgap...
Two-dimensional MoSi2N4 is an emerging class of 2D MA2N4 family, which has recently been synthesized in experiment. Herein, we construct ultrathin van der Waals heterostructures between graphene and a new Janus MoGeSiN4 material investigate their interfacial electronic properties tunable Schottky barriers contact types using first-principles calculations. The GR/MoGeSiN4 vdWHs are expected to be energetically favorable stable. high carrier mobility graphene/MoGeSiN4 makes them suitable for...
Two-dimensional Janus structures with vertical intrinsic electric fields exhibit many interesting physical properties that are not possible symmetric materials. We systematically investigate the structural, electronic, and transport of quintuple-layer atomic ${\mathrm{Ga}}_{2}\mathrm{S}{X}_{2}$ ($X=$ O, S, Se, Te) monolayers using first-principles calculations. The stability is evaluated via analysis their phonon dispersion curves, cohesive formation energies, elastic constants. existence a...
In this Letter, we design Janus γ-Sn2XY (X/Y= S, Se, Te) monolayers and predict their piezoelectricity carrier mobility by using first-principles simulations. are found to be indirect semiconducting characteristics with a camel's back-like dispersion in the top valence band. We discovered that piezoelectric high out-of-plane coefficients. Our calculated results for demonstrate coefficient d31 of γ-Sn2STe is 1.02 pm/V, larger than other 2D structures. Moreover, our calculations transport...
Abstract This work is motivated by the recent fabrication of a new four-atom-thick hexagonal polymorph from group IV monochalcogenide, so-called γ -GeSe (Lee et al 2021 Nano Lett. 21 4305). In this paper, we propose and examine structural characteristics, electronic properties, carrier mobility monolayers Janus -Ge 2 XY ( <?CDATA $X/Y = $?> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mi>X</mml:mi> <mml:mrow> <mml:mo>/</mml:mo> </mml:mrow>...
Two-dimensional (2D) piezoelectric nanomaterials have widely been studied recently due to their promise for various applications in technology. Investigation of vertical piezoelectricity will contribute a deeper understanding the intrinsic mechanism effects 2D structures. In this paper, we report first-principle study structural, electronic, piezoelectric, and transport properties new-designed Janus WSiZ3H (Z= N, P, As) monolayers. The structural stability is theoretically confirmed based on...
This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating electronic and optical properties inorganic lead halide perovskites CsPbBr3. Herein, from we have obtained direct band gap 2.36 eV 3.82 for orthorhombic bulk 001-surface, respectively. The calculated energy is qualitative agreement with experimental findings. bandgap ultra-thin film CsPbBr3 found be eV, which more than expected range 1.23-3.10 eV. However, that can reduced by increasing surface...
In this paper, we design and predict the structural, electronic, transport, optical properties of two-dimensional Janus $\mathrm{GaIn}X\mathrm{O}$ ($X=\mathrm{S}$, Se, Te) monolayers by using first-principles calculations. The stability all six possible configurations was examined through analysis their phonon spectra. It is found that, except for OGaInTe monolayer, other are dynamically stable. Further, mechanical has been also investigated via calculations elastic constants. Depending on...