D.M. Hoat

Bio: D.M. Hoat is an academic researcher from Duy Tan University. The author has contributed to research in topics: Band gap & Monolayer. The author has an hindex of 13, co-authored 93 publications receiving 760 citations. Previous affiliations of D.M. Hoat include Ton Duc Thang University & Benemérita Universidad Autónoma de Puebla.

MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties

Abstract: Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young’s modulus decreases by ∼30%, while the Poisson’s ratio increases by ∼30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer’s work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties.

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate.

Abstract: Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance.

Janus Monolayer Transition Metal Dichalcogenides

Abstract: A novel crystal configuration of sandwiched S-Mo-Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized in this work. By controlled sulfurization of monolayer MoSe2 the top layer of selenium atoms are substituted by sulfur atoms while the bottom selenium layer remains intact. The peculiar structure of this new material is systematically investigated by Raman, photoluminescence and X-ray photoelectron spectroscopy and confirmed by transmission-electron microscopy and time-of-flight secondary ion mass spectrometry. Density-functional theory calculations are performed to better understand the Raman vibration modes and electronic structures of the Janus SMoSe monolayer, which are found to correlate well with corresponding experimental results. Finally, high basal plane hydrogen evolution reaction (HER) activity is discovered for the Janus monolayer and DFT calculation implies that the activity originates from the synergistic effect of the intrinsic defects and structural strain inherent in the Janus structure.

Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers

Abstract: Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers are investigated by tight-binding molecular dynamics (TBMD) simulations and by first principles total energy calculations. It is observed in the TBMD simulations that two single vacancies coalesce into a 5-8-5 double vacancy at the temperature of 3000 K, and it is further reconstructed into a new defect structure, the 555-777 defect, by the Stone-Wales type transformation at higher temperatures. First principles calculations confirm that the 555-777 defect is energetically much more stable than two separated single vacancies, and the energy of the 555-777 defect is also slightly lower than that of the 5-8-5 double vacancy. In TBMD simulation, it is also found that the four single vacancies reconstruct into two collective 555-777 defects which is the unit for the hexagonal haeckelite structure proposed by Terrones et al. [Phys. Rev. Lett. 84, 1716 (2000)].

Electronic properties of graphene multilayers

Abstract: We study the effects of disorder in the electronic properties of graphene multilayers, with special focus on the bilayer and the infinite stack. At low energies and long wavelengths, the electronic self-energies and density of states exhibit behavior with divergences near half filling. As a consequence, the spectral functions and the conductivities acquire anomalous properties. In particular, we show that the quasiparticle decay rate has a minimum as a function of energy, there is a universal minimum value for the in-plane conductivity of order e(2)/h per plane and, unexpectedly, the c-axis conductivity is enhanced by disorder at low doping, leading to an enormous conductivity anisotropy at low temperatures.

Review of current high-ZT thermoelectric materials

Abstract: Thermoelectric materials are capable of converting heat and electricity to each other Thermoelectric devices can be miniaturized and highly integrated with existing semiconductor chip systems with microgenerators or microrefrigerators After years of research and accumulation, BiTe series, SnSe series, CuSe series, half-Heusler series, multicomponent oxides series, organic–inorganic composites series, and GeTe/PbTe series have been found to have excellent thermoelectric properties According to theoretical calculation, when the diameter of Bi2Te3 nanowires is 5 A, the ZT value reaches 14, and graphdiyne has a ZT value of 48 at 300 K Experimental measurements revealed that the ZT value of n-type SnSe reached 28 This review would focus on the updated experimental and theoretical achievements of seven kinds of materials, including BiTe series, SnSe series, CuSe series, multicomponent oxides, half-Heusler alloys, organic–inorganic composites, and GeTe/PbTe series The preparation method, microstructure characteristics, device structure, and thermoelectric properties of each material will be described in detail By analyzing the performance of these materials, three possible development directions are put forward for how to further improve the thermoelectric properties of materials

Equiatomic quaternary Heusler alloys: a material perspective for spintronic applications

Abstract: Half-metallic ferromagnetic (HMF) materials show high spin polarization and are therefore interesting to researchers due to their possible applications in spintronic devices. In these materials, while one spin sub band has a finite density of states at the Fermi level, the other sub band has a gap. Because of their high Curie temperature and tunable electronic structure, HMF Heusler alloys have a special importance among the HMF materials. Full Heusler alloys with the stoichiometric composition X2YZ (where X and Y are the transition metals and Z is a sp element) have the cubic structure with four interpenetrating fcc sublattices. When each of these four fcc sublattices is occupied by different atoms, a quaternary Heusler structure with different structural symmetry is obtained. Recently, these equiatomic quaternary Heusler alloys (EQHAs) with 1:1:1:1 stoichiometry have attracted a lot of attention due to their superior magnetic and transport properties.