The effects of elemental substitutions at the Tl site of a Tl1-xXx(Ba, Sr)CaCu2O7 superconductor with X = Cr, Bi, Pb, Se, and Te were investigated. This study aimed to determine the elements that enhance and suppress the superconducting transition temperature of the Tl1-xXx(Ba, Sr)CaCu2O7 (Tl-1212) phase. The selected elements belong to the groups of transition metal, post-transition metal, non-metal, and metalloid. The relationship between the transition temperature and ionic radius of the elements was also discussed. The samples were prepared by the solid-state reaction method. The XRD patterns showed a single Tl-1212 phase was formed in the non- and Cr-substituted (x = 0.15) samples. The Cr-substituted samples (x = 0.4) showed a plate-like structure with smaller voids. The highest superconducting transition temperatures (Tc onset, Tcχ', and Tp) were also achieved by the Cr-substituted samples for x = 0.4 compositions. However, the substitution of Te suppressed the superconductivity of the Tl-1212 phase. Jc inter (Tp) for all samples was calculated to be in the range of 12-17 A/cm2. This work shows that substitution elements with a smaller ionic radius tend to be more favorable in improving the superconducting properties of the Tl-1212 phase.
This work studied hydrogen adsorption by a two-dimensional silicon carbide using a combined molecular dynamics and density functional theory approach. The geometrical properties of partially and fully hydrogenated structures were investigated, considering the effect of zero-point energy. The preferred hydrogen atom location is on top of silicon atoms. The hydrogen interaction energies were obtained for the first time as the attractive force. For fully hydrogenated 2D SiC, the chair-like conformer is the most stable configuration, and the next is the boat-like conformer, while the table-like structure is not stable. The coverage and arrangement of the adsorbed hydrogen atoms significantly influence the values of the direct/indirect bandgaps of the considered systems, increasing the bandgap to 4.07, 3.64, and 4.41 eV for chair-like, table-like, and boat-like, respectively. Their dynamical stability was investigated by phonon dispersion calculations. The obtained results can serve as a guide for the application of hydrogenated two-dimensional silicon carbide in optoelectronic applications in manufacturing innovation.
A series of density functional theory calculations were performed to understand the bonding and interaction of hydrogen adsorption on two-dimensional silicon carbide obtained from molecular dynamics simulation. The converged energy results pointed out that the H atom can sufficiently bond to 2D SiC at the top sites (atop Si and C), of which the most stable adsorption site is TSi. The vibrational properties along with the zero-point energy were incorporated into the energy calculations to further understand the phonon effect of the adsorbed H. Most of the 2D SiC structure deformations caused by the H atoms were found at the adsorbent atom along the vertical axis. For the first time, five SiC defect formations, including the quadrilateral-octagon linear defect (8-4), the silicon interstitial defect, the divacancy (4-10-4) defect, the divacancy (8-4-4-8) defect, and the divacancy (4-8-8-4) defect, were investigated and compared with previous 2D defect studies. The linear defect (8-4) has the lowest formation energy and is most likely to be formed for SiC materials. Furthermore, hydrogen atoms adsorb more readily on the defect surface than on the pristine SiC surface.