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    Pressure-induced phase transition and indirect band gap semiconductor in ZnSnN2: First Principles Calculation
    (2025-01-01)
    Sailuam, Wutthigrai
    ;
    Fongkaew, Ittipon
    ;
    Kongnok, Thanundon
    ;
    Kotmool, Komsilp
    In this study, we investigate the phase transition of ZnSnN<inf>2</inf> from Pna2<inf>1</inf> to Pmnb using Density Functional Theory (DFT) across a pressure range of 0–70 GPa. Our results show the enthalpy intersection of the Pna2<inf>1</inf> and Pmnb phases at 19.28 GPa, indicating a phase transition from Pna2<inf>1</inf> to Pmnb ZnSnN<inf>2</inf>. The decrease in H<inf>v</inf> of the Pna2<inf>1</inf> phase under pressure before the phase transition is attributed to the reduction of the G and weakening covalent bond of Sn–N pair. The new Pmnb phase exhibits an increased Vickers hardness, Debye temperatures, and brittleness. Moreover, the band gap is an indirect band gap of 1.41 eV due to a rearrangement of lower energy levels for Sn s and p states in conduction band minimum (CMB) and N s and p states in valence band maximum (VBM) at Γ-point. These characteristics make The Pmnb phase promising candidates for applications were longer carrier lifetimes are needed. The mechanical properties, dynamical behavior, and electron localization functions (ELFs) have been investigated and discussed.
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    Effect of free oxygen radical anions and free electrons in a Ca12Al14O33 cement structure on its optical, electronic and antibacterial properties
    (2019-05-01)
    Phrompet, Chaiwat
    ;
    Sriwong, Chaval
    ;
    Srepusharawoot, Pornjuk
    ;
    Maensiri, Santi
    ;
    Chindaprasirt, Prinya
    The aim of this work was to investigate the effect of free oxygen radicals and free electrons in a Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> (C12A7) cement structure on the optical, electronic and antibacterial activity of this material. Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> was successfully fabricated via rapid heating to high temperatures by high frequency electromagnetic induction. Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> cement samples were characterized using XRD and UV-Vis-DRS spectroscopy. The morphology and chemical composition of the samples were also investigated using SEM and EDS techniques. The presence of free oxygen radicals (O<inf>2</inf> <sup>−</sup>ions) in the insulating structure of Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> was confirmed using Raman spectroscopy showing a spectrum peak at 1067 cm<sup>−1</sup>. The excitation of free electrons in the Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> cement was indicated by UV-Vis absorption spectra at 2.8 eV and an optical energy gap of 3.5 eV, which is consistent with the first-principles calculations for the band energy level. The effects of free oxygen radicals and free electrons in the Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> structure as antibacterial agents against Escherichia Coli (E. coli) and Staphylococcus Aureus (S. aureus) were investigated using an agar disk-diffusion method. The presence of O<inf>2</inf> <sup>−</sup> anions as a reactive oxygen species (ROS) at the surface of Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> caused inhibition of E. coli and S. aureus cells. The free electrons in the conducting C12A7 reacted with O<inf>2</inf> gas to produce ROS, specifically super oxides (O<inf>2</inf> <sup>−</sup>), superoxide radicals (O<inf>2</inf> <sup>•-</sup>), hydroxyl radicals (OH<sup>•</sup>) and hydrogen peroxide (H<inf>2</inf>O<inf>2</inf>), which exhibited antibacterial properties. Both mechanisms were active against bacteria without effects from nano-particle sized materials and photocatalytic activity. The experimental results showed that the production of ROS from free electrons was greater than that of the free O<inf>2</inf> <sup>−</sup> anions in the structure of Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf>. The antibacterial actions for insulating and conducting Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> were different for E. coli and S. aureus. Thus, Ca<inf>12</inf>Al<inf>14</inf>O<inf>33</inf> cement has antibacterial properties that do not require the presence of nano-particle sizes materials or photocatalysis.
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    First-Principles Investigation on Structural and Electronic Properties of Ferromagnetic Fe2P4O12
    (2015-06-23)
    Rerksompus, Pathompong
    ;
    Sarasamak, Kanoknan
    ;
    Boonchom, Banjong
    ;
    Thanomngam, Pitiporn
    Structural and electronic properties of Fe<inf>2</inf>P<inf>4</inf>O<inf>12</inf> have been investigated using first-principles calculation technique. The results indicated that the Fe<inf>2</inf>P<inf>4</inf>O<inf>12</inf> structure is monoclinic of C<inf>2</inf>/c with lattice parameters of a = 12.228 Å, b = 8.530 Å, c = 9.835 Å and β = 118.67°. Two nonequivalent octahedral FeO<inf>6</inf> from the calculation have an average Fe-O distance of 2.143 Å. Both FeO<inf>6</inf> are dominated by covalent interactions assigned to Fe<inf>3d</inf> and O<inf>2p</inf> at the valent electronic states. The DOS calculation gives well explanation on its half-metallic ferromagnetic property. These results are in very good agreement with the previous experimental reports. © 2015
      4