A5048993786- 2D Materials and Applications
- MXene and MAX Phase Materials
- Graphene research and applications
- Heusler alloys: electronic and magnetic properties
- ZnO doping and properties
- Chalcogenide Semiconductor Thin Films
- Perovskite Materials and Applications
- Advanced Thermoelectric Materials and Devices
- Boron and Carbon Nanomaterials Research
- Quantum Dots Synthesis And Properties
- Advanced Photocatalysis Techniques
- Topological Materials and Phenomena
- GaN-based semiconductor devices and materials
- Ga2O3 and related materials
- Electronic and Structural Properties of Oxides
- Gas Sensing Nanomaterials and Sensors
- Magnetic and transport properties of perovskites and related materials
- Inorganic Chemistry and Materials
- Molecular Junctions and Nanostructures
- Inorganic Fluorides and Related Compounds
- Thermal Expansion and Ionic Conductivity
- Solid-state spectroscopy and crystallography
- Advanced Battery Materials and Technologies
- Ferroelectric and Negative Capacitance Devices
- Advanced Condensed Matter Physics
Duy Tan University
2020-2025
Institute of Materials Science
2019-2022
Ton Duc Thang University
2019-2022
Hanoi University
2020-2021
Advanced Institute of Materials Science
2019-2020
Viet Nam University Of Traditional Medicine
2019
Benemérita Universidad Autónoma de Puebla
2017-2019
Abstract In this work, novel two-dimensional BC $$_2$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow/> <mml:mn>2</mml:mn> </mml:msub> </mml:math> X (X = N, P, As) monolayers with atoms out of the B–C plane, are predicted by means density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties have been investigated. Stability evaluation single-layers is carried phonon dispersion, ab-initio molecular dynamics (AIMD)...
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...
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...
Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X = Br, Cl) structures [Debarati Hajra et al., ACS Nano 14, 15626 (2020)] have led to exploration atomic structure, dynamical stability, and electronic, optical, thermoelectric properties SbXY Se, Te; Y I) monolayers via density functional calculations. The calculated phonon spectrum, elastic stability conditions, cohesive energy verified studied monolayers. mechanical reveal that all are stable brittle. Based on PBE...
In this work, defect engineering and doping are proposed to effectively functionalize a germanium sulfide (GeS) mononolayer. With buckled hexagonal structure, the good dynamical thermal stability of GeS monolayer is confirmed. PBE(HSE06)-based calculations assert indirect gap semiconductor nature two-dimensional (2D) material with relatively large band 2.48(3.28) eV. The creation single Ge vacancy magnetizes total magnetic moment 1.99
The Tetra-CdX (X = S, Se, and Te) monolayers are theoretically predicted by means of DFT. electronic band gaps CdS, CdSe, CdTe to be 3.10, 2.97, 2.90 eV, respectively. optical properties the CdX show ability absorb visible light.
The electronic properties of BiTeCl and BiTeBr Janus monolayers are investigated: by increasing the number layers a semiconductor–metal transformation can be induced, applying an electric field mechanical strain, band gaps significantly changed.
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate structural, mechanical, thermal, electronic, optical and photocatalytic properties using hybrid density functional theory (HSE06-DFT). Phonon band dispersion calculations reveal dynamical stability monolayer structure. Furthermore, mechanical study confirms monolayer. As compared to corresponding...
Chemical adsorption of non-metal atoms may lead to the emergence novel features in two-dimensional (2D) materials. In this work, electronic and magnetic properties graphene-like XC (X = Si Ge) monolayers with adsorbed H, O, F are investigated using spin-polarized first-principles calculations. Deeply negative energies suggest strong chemical on monolayers. Despite non-magnetic nature both host monolayer adatom, SiC is significantly magnetized by H inducing semiconductor nature. Similar...
Searching for new two-dimensional (2D) materials the early and efficient detection capture of toxic gas has received special attention from researchers. In this work, we investigate adsorption NO CO molecules onto a silicene monolayer using first-principles calculations. Different numbers adsorbates, as well configurations, have been considered. The results show that up to four can be chemically adsorbed pristine with energies varying between -0.32 -1.22 eV per molecule. these cases, induces...
In this work, Ge vacancies and doping with transition metals (Mn Fe) are proposed to modulate the electronic magnetic properties of GeP monolayers. A pristine monolayer is a non-magnetic two-dimensional (2D) material, exhibiting indirect gap semiconductor behavior an energy 1.34(2.04) eV obtained from PBE(HSE06)-based calculations. Single vacancy (VaGe) pair (pVaGe) magnetize significantly total moments 2.00 2.02 μ B, respectively. Herein, P atoms around defect sites main contributors system...
The pristine InSe monolayer is a nonmagnetic indirect gap semiconductor. Furthermore, doping with IVA- and VA-group atoms at both In Se sublattices explored to achieve effective band structure magnetism engineering in this 2D material.
Effective band structure and magnetism engineering of MoSSe monolayer is proposed by doping. Results demonstrate the emergence feature-rich electronic magnetic properties that are desirable for optoelectronic spintronic applications.