Semiconducting Chalcogenide Alloys Based on the (Ge, Sn, Pb) (S, Se, Te) Formula with Outstanding Properties: A First-Principles Calculation Study.

Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin-orbit coupling effect). The optical analysis illustrates that the first peak of Im(ε) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 × 1011 W m-1 K-2 s-1 for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.

Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials.

The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices.

THE VALIDATION OF COMPREHENSIVE SOFTWARE FOR THE ASSESSMENT OF RADIOLOGICAL IMPACTS ON HUMANS THROUGH BENCHMARK ANALYSIS WITH RADIOLOGICAL CODES.

In this paper, a novel domestic code called KIANA was developed for the assessment of radiological impacts on the population in normal and accident conditions including design basis accident (DBA) and beyond DBA (BDBA) for the nuclear power plants. The validation process of the KIANA code was performed using the results of the DOZA_M radiological code, whose results are presented in the Final Safety Analysis Report (FSAR) of the Bushehr Nuclear Power Plant Unit One (BNPP-1). The calculations of KIANA are performed based on the Gaussian diffusion model. The developed KIANA code has the potential of calculating the concentration and radionuclide doses due to the pathways such as airborne, foodstuff, marine (both one and two boxes models), soils, animals, vegetation (with and without tritium) and other pathways without any restriction. In the current research, the individual dose from a cloud to the member of the public in the region of BNPP-1 in normal condition was calculated. Moreover, the total effective dose to the member of the public from the primary to the secondary leakage inside steam generators, large break loss-of-coolant accident (LBLOCA) and small break loss-of-coolant accident was calculated. Thyroid gland equivalent dose for the infant (1-8 years) in the case of LBLOCA at the BNPP in DBA conditions was also evaluated. Finally, the prevented dose at the initial stage for the whole body of adults after BDBA, prevented dose at the initial stage for the thyroid gland of children after BDBA and the effective dose during the first year after the accident (external body irradiation from presence in the area) in the case of BDBA are assessed. The KIANA simulation results showed a good agreement with the FSAR data of BNPP.

Antibiotic susceptibility variations of Methicillin-resistant Staphylococcus aureus after gamma irradiation.

Background: Radiation might affect many different aspects of micro-organisms. Considering their learning ability and adaptive behaviors in special environmental conditions such as irradiation, we expected that their sensitivities to different antibiotics would change after being exposed to gamma radiation. Knowing that ionizing radiation creates radical ions, and noting that many parts of micro-organisms contain hydrogen and oxygen, such variations of antibiotic susceptibilities were rational to envisage. This experimental work paper is devoted to report Methicillin-resistant Staphylococcus aureus's antibiotic susceptibility variations in six different antibiotics after irradiation.Methods: One strain of Methicillin-resistant Staphylococcus aureus was cultured on Mueller-Hinton agar (MHA) then kept in an incubator at 37°C. Irradiation achieved twice using a cobalt gamma cell, and antibiotic susceptibility tests completed following the Clinical & Laboratory Standards Institute (CLSI) disk diffusion method.Results: Diameters of the inhibition zones were measured, tabled, and compared before and after irradiation that shows susceptibility changes for different antibiotics. For instance, inhibition zones' diameters for Oxacillin (OX) were 14 and 40 mm before and after irradiation, respectively, that means the bacteria became more susceptible to Oxacillin after irradiation.Conclusion: It is shown that bacteria's resistance against antibiotics changes after being irradiated, by knowing the mechanism of actions for each antibiotic, and knowing how radiation changed bacteria's susceptibilities, we concluded how radiation might have affected the bacterium's cell.

In vitro evaluation of an iodine radionuclide dosimeter (IRD) for continuous patient monitoring.

In vivo dosimetry of the patients treated by I-131 is important from patient dosimetry and radiation protection points of view. Knowledge of delivered dose to the target volume and adjacent normal tissues can improve the effectiveness of radioiodine treatment. Herein, design, fabrication, and assessment processes of an iodine radionuclide dosimeter (IRD) are explained. Two CsI(Tl) scintillator crystals coupled to photodiodes were used in IRD fabrication with specifications derived from Monte Carlo (MC) simulation. Linearity, sensitivity, and long-term performance of the system were tested. Delivered dose due to a known administered activity of I-131 was calculated by MC simulation which was validated based on the Medical Internal Radiation Dose (MIRD) Committee formalism, and the calibration factor was provided. Using the current mode signal acquisition method, the system showed a linear response up to 8.2 GBq radioiodine activity to prohibit the pile-up error without a need for correction factor. On the other hand, IRD was sensitive down to the rarely detectable activity of 7.4 MBq. A prototype version of the IRD system has been developed to guide the hospital staff for the safe release of iodine - administered patients and to provide an insight for physicians about the delivered dose to the thyroid and nearby organs. Graphical abstract IRD attached to MIHAN.