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Based on the energy level structure of neutral oxygen atom O and its anions, through in-depth analysis of the bonding process and formation mechanism of anion O$^{x-}$ ($1

In the search for high-temperature superconductivity in hydrides, a plethora of multi-hydrogen superconductors have been theoretically predicted, and some have been synthesized experimentally under ultrahigh pressures of several hundred GPa. However, the impracticality of these high-pressure methods has been a persistent issue. In response, we propose a new approach to achieve high-temperature superconductivity under atmospheric pressure by implanting hydrogen into lead to create a stable few-hydrogen metal-bonded perovskite, Pb$_4$H. This approach diverges from the popular design methodology of multi-hydrogen covalent high critical temperature ($T_c$) superconductors under ultrahigh pressure. By solving the anisotropic Migdal-Eliashberg (ME) equations, we demonstrate that perovskite Pb$_4$H is a typical phonon-mediated superconductor with a $T_c$ of 46 K, which is six times higher than that of bulk Pb (7.22 K) and higher than that of MgB$_2$ (39 K). The high $T_c$ can be attributed to the strong electron-phonon coupling (EPC) strength of 2.45, which arises from hydrogen implantation in lead that induces several high-frequency optical phonon modes with a relatively large phonon linewidth resulting from H atom vibration. The metallic-bonding in perovskite Pb$_4$H not only improves the structural stability but also guarantees better ductility than the widely investigated multi-hydrogen, iron-based, and cuprate superconductors. These results suggest that there is potential for the exploration of new high-temperature superconductors under atmospheric pressure and may reignite interest in their experimental synthesis soon., Comment: 6 pages, 4 figures

Multi-hydrogen lanthanum hydrides have shown the highest critical temperature $T_c$ at 250-260 K under 170-200 GPa. However, such high pressure is a great challenge for sample preparation and practical application. To address this challenge, we propose a novel design strategy for ambient-pressure high-$T_c$ superconductors by constructing new few-hydrogen metal-bonded perovskite hydrides, such as Al-based superconductor $\rm {Al_4H}$, with better ductility than the well-known multi-hydrogen, cuprate and Fe-based superconductors. Based on the Migdal-Eliashberg theory, we predict that the structurally stable $\rm {Al_4H}$ has a favorable high $T_c$ up to 54 K under atmospheric pressure, similar to SmOFeAs., Comment: 6 pages, 4 figures

Two-dimensional (2D) InSe and WS$_2$ exhibit promising characteristics for optoelectronic and photoelectrochemical applications, e.g. photodetection and photocatalytic water splitting. However, both of them have poor absorption of visible light due to wide band gaps. 2D InSe has high electron mobility but low hole mobility, while 2D WS$_2$ is on the opposite. Here, we design a 2D heterostructure composed of their monolayers and study its optoelectronic properties by first-principles calculations. Our results show that the heterostructure has a direct band gap of 2.19 eV, which is much smaller than those of the monolayers mainly due to a type-II band alignment: the valence band maximum and the conduction band minimum of monolayer InSe are lower than those of monolayer WS$_2$, respectively. The visible-light absorption is enhanced considerably, e.g. about fivefold (threefold) increase at the wavelength of 490 nm in comparison to monolayer InSe (WS$_2$). The type-II band alignment also facilitates the spatial separation of photogenerated electron-hole pairs, i.e., electrons (holes) reside preferably in the InSe (WS$_2$) layer. The two layers complement each other in carrier mobilities of the heterostructure: the photogenerated electrons and holes inherit the large mobilities from the InSe and WS$_2$ monolayers, respectively.

We report many-body perturbation theory calculations of excited-state properties of distorted 1-T diamond-chain monolayer rhenium disulfide (ReS2) and diselenide (ReSe2). Electronic self-energy substantially enhances their quasiparticle band gaps and, surprisingly, converts monolayer ReSe2 to a direct-gap semiconductor, which was, however, regarded to be an indirect one by density-functional-theory calculations. Their optical absorption spectra are dictated by strongly bound excitons. Unlike hexagonal structures, the lowest-energy bright exciton of distorted 1-T ReS2 exhibits a perfect figure-8 shape polarization dependence but those of ReSe2 only exhibit a partial polarization dependence, which results from two nearly-degenerated bright excitons whose polarization preferences are not aligned. Our first-principles calculations are in agreement with experiments and pave the way for optoelectronic applications.

Based on the dielectric continuum model, we calculated the phonon assisted tunneling (PAT) current of general double barrier resonant tunneling structures (DBRTSs) including both symmetric and antisymmetric ones. The results indicate that the four higher frequency interface phonon modes (especially the one which peaks at either interface of the emitter barrier) dominate the PAT processes, which increase the valley current and decrease the PVR of the DBRTSs. We show that an asymmetric structure can lead to improved performance., Comment: 1 paper and 5 figures

We present a self-consistent calculation, based on the global coherent tunnelling model, and show that structural asymmetry of double barrier resonant tunnelling structures significantly modifies the current-voltage characteristics compared to the symmetric structures. In particular, a suitably designed asymmetric structure can produce much larger peak current and absolute value of the negative differential conductivity than its commonly used symmetric counterpart., Comment: 1 paper, 3 figures