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In this work, we systematically investigate the electronic and optical properties of surface-functionalized GeC monolayer with F and Cl using density functional theory. Our calculations indicate that the surface functionalization of the GeC with F and C atoms leads to the disruption of the planar structure of the GeC monolayer and the surface-functionalized GeC monolayer has a low-bucking structure. At equilibrium, all four configurations of surface-functionalized GeC monolayer with F and Cl, i.e., F–GeC–F, F–GeC–Cl, Cl–GeC–F, and Cl–GeC–Cl, are direct semiconductors. Their band gaps vary from 2.839 eV to 3.175 eV which are calculated using Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Compared to the other configurations, the formation energy of F–GeC–F is the smallest, − 9 . 097 eV , which implies that this configuration is the most likely to occur. We also used the Mulliken population analysis to estimate the internal charge distribution and transferred charge in the systems. The functionalization of the surface leads to the shifting the first optical gap of the material. The fully chlorination of GeC causes its absorption coefficient to increase significantly, up to 14 . 912 × 1 0 4 cm−1 at the incident light energy of 13.173 eV. Besides, surface-functionalized GeC monolayer with F and Cl strongly absorbs light in the near ultraviolet region. Our calculation results provide detailed information on how to change the electronic and optical properties of monolayer GeC by surface functionalization, which has promising applications in opto-electronic devices.

We theoretically study the magneto-optical transport properties of monolayer molybdenum disulfide (MoS_2) on polar substrates in the presence of a perpendicular magnetic field. The magneto-optical absorption coefficient (MOAC) is investigated as a function of the incident photon energy when carriers are scattered by three different types of phonons: the intrinsic MoS_2 acoustic, optical phonons, and the surface optical (SO) phonons induced by polar substrates. Among the substrates considered, the largest magnitude of MOAC and full-width at half maximum (FWHM) are observed for a SiO_2 substrate over the entire temperature and magnetic field range considered due to its strongest electron-SO phonon scattering, while an h-BN substrate displays the lowest one. The piezoelectric (PE) coupling to the transverse (TA) phonon is shown to dominate the MOAC and FWHM due to intrinsic acoustic phonon scattering. Meanwhile, these properties for intrinsic optical phonons are dominated by zero-order deformation potential (DP) couplings and the Fröhlich interaction. The dependence of the MOAC and FWHM on temperature, magnetic field, and the effective MoS_2-substrate distance is also examined. The present results for monolayer MoS_2 are compared with those in conventional two-dimensional systems as well as in graphene. Our results show that SO phonons play a crucial role at high temperature depending on the substrates and have a non-negligible effect on the magneto-optical transport properties of monolayer MoS_2, which could be further experimentally and theoretically investigated in the future. This research is funded by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant No. 103.01-2015.93 and the Belarusian scientific program “Convergence”.

In the present work, we consider systematically the electronic and optical properties of two-dimensional monolayer germanium monosulfide (GeS) under uniaxial strains along armchair (AC-strain) and zigzag (ZZ-strain) directions. Our calculations show that, at the equilibrium state, the monolayer GeS is a semiconductor with an indirect band gap of 1.82 eV. While monolayer GeS is still an indirect band gap semiconductor under ZZ-strain, an indirect–direct energy gap transition can be found in the monolayer GeS when the AC-strain is applied. The optical spectra of the monolayer GeS have strong anisotropy in the investigated energy range from 0 eV to 8 eV. Based on optical properties, we believe that the monolayer GeS is a potential candidate for applications in energy conversion and optoelectronic technologies. This research is funded by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant Number 103.01-2017.309 and the Belarusian Scientific Program ‘‘Convergence’’.

Mixed Ni/Fe-base metal-organic framework (Ni/Fe-MOF) with different molar ratios of Ni2+/Fe3+ have been successfully produced using an appropriate solvothermal router. Physicochemical properties of all samples were characterized using X-ray diffraction (XRD), Raman, field emission scanning electron microscopes (FE-SEM), fourier-transform infrared spectroscopy (FT-IR), N2 adsorption-desorption analysis, X-ray photoelectron spectroscopy (XPS), ultraviolet-visible diffuse reflectance spectra (UV-Vis DRS), and photoluminescence spectra (PL). The photocatalytic degradation performances of the photocatalysts were evaluated in the decomposition of rhodamine B (RhB) under a compact fluorescent daylight lamp. From XRD, IR, XPS, and Raman results, with the presence of mixed ion Fe3+ and Ni2+, MIL-88B (MIL standing for Materials of Institut Lavoisier) crystals based on the mixed metal Fe2NiO cluster were formed, while MIL-53(Fe) was formed with the presence of single ion Fe3+. From UV-Vis DRS results, Ni/Fe-MOF samples exhibited the absorption spectrum up to the visible region, and then they showed the high photocatalytic activity under visible light irradiation. A Ni/Fe-MOF sample with a Ni2+/Fe3+ molar ratio of 0.3 showed the highest photocatalytic degradation capacity of RhB, superior to that of the MIL-53(Fe) sample. The obtained result could be explained as a consequence of the large surface area with large pore volumes and pore size by the Ni2+ incorporating into the MOF&rsquo, s structure. In addition, a mixed metal Fe/Ni-based framework consisted of mixed-metal cluster Fe2NiO with an electron transfer effect and may enhance the photocatalytic performance.

In this paper, we theoretically study the optical properties of both bulk and monolayer MoS_2 using first-principles calculations. The optical characters such as: dielectric function, optical reflectivity, and electron energy-loss spectrum of MoS_2 are observed in the energy region from 0 to 15 eV. At equilibrium state the dielectric constant in the parallel E_∥x and perpendicular E_∥z directions are of 15.01 and 8.92 for bulk while they are 4.95 and 2.92 for monolayer MoS_2, respectively. In the case of bulk MoS_2, the obtained computational results for both real and imaginary parts of the dielectric constant are in good agreement with the previous experimental data. In the energy range from 0 to 6 eV, the dielectric functions have highly anisotropic, whereas they become isotropic when the energy is larger than 7 eV. For the adsorption spectra and optical reflectivity, both the collective plasmon resonance and (π+σ) electron plasmon peaks are observed, in which the transition in E_∥x direction is accordant with the experiment data more than the transition in E_∥z direction is. The refractive index, extinction index, and electron energy-loss spectrum are also investigated. The observed prominent peak at 23.1 eV in the energy-loss spectra is in good agreement with experiment value. Our results may provide a useful potential application for the MoS_2 structures in electronic and optoelectronic devices. This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant Number 103.01-2016.07 and the Belarusian Scientific Program ”Convergence”.

Collections of biological specimens are fundamental to scientific understanding and characterization of natural diversity—past, present and future. This paper presents a system for liberating useful information from physical collections by bringing specimens into the digital domain so they can be more readily shared, analyzed, annotated and compared. It focuses on insects and is strongly motivated by the desire to accelerate and augment current practices in insect taxonomy which predominantly use text, 2D diagrams and images to describe and characterize species. While these traditional kinds of descriptions are informative and useful, they cannot cover insect specimens “from all angles” and precious specimens are still exchanged between researchers and collections for this reason. Furthermore, insects can be complex in structure and pose many challenges to computer vision systems. We present a new prototype for a practical, cost-effective system of off-the-shelf components to acquire natural-colour 3D models of insects from around 3 mm to 30 mm in length. (“Natural-colour” is used to contrast with “false-colour”, i.e., colour generated from, or applied to, gray-scale data post-acquisition.) Colour images are captured from different angles and focal depths using a digital single lens reflex (DSLR) camera rig and two-axis turntable. These 2D images are processed into 3D reconstructions using software based on a visual hull algorithm. The resulting models are compact (around 10 megabytes), afford excellent optical resolution, and can be readily embedded into documents and web pages, as well as viewed on mobile devices. The system is portable, safe, relatively affordable, and complements the sort of volumetric data that can be acquired by computed tomography. This system provides a new way to augment the description and documentation of insect species holotypes, reducing the need to handle or ship specimens. It opens up new opportunities to collect data for research, education, art, entertainment, biodiversity assessment and biosecurity control.

Strain-dependent structural and electronic properties of MoS2 materials are investigated using first principles calculations. The structural and electronic band structures of the MoS2 with relaxed unit cells are optimized and calculated by the dispersion-corrected density functional theory (DFT-D2). Calculations within the local density approximation (LDA) and GGA using PAW potentials were also performed for specific cases for the purpose of comparison. The effect of strain on the band gap and the dependence of formation energy on strain of MoS2 are also studied and discussed using the DFT-D2 method. In bulk MoS2, the orbitals shift towards the higher/lower energy area when strain is applied along the z/x direction, respectively. The energy splitting of Mo4d states is in the range from 0 to 2 eV, which is due to the reduction of the electronic band gap of MoS2.