The quasiparticle band structure and optical properties of single-walled zigzag and armchair SiC nanotubes (SiC-NTs) as well as single SiC sheet are investigated by ab initio many-body calculations using the GW and the GW plus Bethe-Salpeter equation (GW+BSE) approaches, respectively. Significant GW quasiparticle corrections of more than 1.0 eV to the Kohn-Sham band gaps from the local density approximation (LDA) calculations are found. The GW self-energy corrections transform the SiC sheet from a indirect LDA band gap to a direct band gap material. Furthermore, the quasiparticle band gaps of SiC-NTs with different chiralities behave very differently as a function of tube diameter, and this can be attributed to the difference in the curvature-induced orbital rehybridization between the different chiral nanotubes. The calculated optical absorption spectra are dominated by discrete exciton peaks due to exciton states with large binding energy up to 2.0 eV in the SiC sheet and SiC-NTs. The formation of strongly bound excitons is attributed to the enhanced electron-hole interaction in these low dimensional systems. Remarkably, the excited electron amplitude of the exciton wavefunction is found to peak on the Si atoms near the hole position (which is on the C site) in the zigzag SiC-NTs, indicating a charge transfer from an anion (hole) to its neighboring cations by photoexcitation. In contrast, this pronounced peak structure disappear in the exciton wavefunction in the armchair SiC-NTs. Furthermore, in the armchair SiC-NTs, the bound exciton wavefunctions are more localized and also strongly cylindrically asymmetric. The large excitation energy of ∼ 3.0 eV of the first bright exciton with no dark exciton below it, suggests that the small-radius armchair SiC-NTs be useful for optical devices working in the UV regime. On the other hand, the zigzag SiC-NTs have many dark excitons below the first bright exciton and hence may have potential applications in tunable optoelectric devices ranging from infrared to UV frequencies by external perturbations.

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Polarization photovoltaic effect is a unique character for an energy material with specific in‐plane anisotropy. Especially, if the energy material has a direct bandgap close to 1.6 eV, it will efficiently absorb full sunlight spectrum with specific axial polarization. In this study, polarized microtransmittance measurements of GeS multilayer with polarization angles ranging from θ = 0° (E || a) [through 90° (E || b)] to θ = 180° (E || a) have been studied near band edge. The polarized absorption edge follows a sinusoidal variation of E(θ) = 1.6 + 0.05⋅|sin(θ)| eV with respect to the angle change of the polarized absorption spectra. This anisotropic optical response is well reproduced by first‐principles calculations based on a combined Green's function technique, the GW–Bethe–Salpeter equation (BSE) approach. To characterize highly anisotropic band structure of layered GeS, polarized thermoreflectance measurement and first‐principles quasiparticle band‐structure calculations are also carried out. The interband transitions belonging to E ||a and E ||b polarizations are respectively identified. The polarized surface photovoltaic effects of a GeS Schottky solar cell are also tested. The special in‐plane optical anisotropy (along a and perpendicular to the a axis) renders GeS owning highly bi‐axial responsivity with respect to the c‐plane photoelectric conversion.

Efforts have been made to elucidate the origin of d(0) magnetism in ZnO nanocactuses (NCs) and nanowires (NWs) using X-ray-based microscopic and spectroscopic techniques. The photoluminescence and O K-edge and Zn L3,2-edge X-ray-excited optical luminescence spectra showed that ZnO NCs contain more defects than NWs do and that in ZnO NCs, more defects are present at the O sites than at the Zn sites. Specifically, the results of O K-edge scanning transmission X-ray microscopy (STXM) and the corresponding X-ray-absorption near-edge structure (XANES) spectroscopy demonstrated that the impurity (non-stoichiometric) region in ZnO NCs contains a greater defect population than the thick region. The intensity of O K-edge STXM-XANES in the impurity region is more predominant in ZnO NCs than in NWs. The increase in the unoccupied (occupied) density of states at/above (at/below) the conduction-band minimum (valence-band maximum) or the Fermi level is related to the population of defects at the O sites, as revealed by comparing the ZnO NCs to the NWs. The results of O K-edge and Zn L3,2-edge X-ray magnetic circular dichroism demonstrated that the origin of magnetization is attributable to the O 2p orbitals rather than the Zn d orbitals. Further, the local density approximation (LDA) + U verified that vacancies in the form of dangling or unpaired 2p states (due to Zn vacancies) induced a significant local spin moment in the nearest-neighboring O atoms to the defect center, which was determined from the uneven local spin density by analyzing the partial density of states of O 2p in ZnO.

This study performs O K-and Ti L 3,2-edge x-ray absorption near-edge structure ͑XANES͒ measurements and first-principles pseudopotential calculations for the electronic structures of ABO 3-type Pb 1Ϫx Ca x TiO 3 (xϭ0-1) perovskites. The features in the O K-edge XANES spectra are found to be contributed primarily by hybridization between O 2p and Ti 3d, Pb 6p, and Ca 3d orbitals. The O K-edge XANES spectra reveal that partial substitution of A cations, Pb, by Ca not only decreases O 2p-Pb 6p but also O 2p-Ti 3d hybridization. The Ti L 3,2-edge measurements find that the off-center displacement of Ti, and hence, ferroelectricity persist up to a Ca concentration between 0.3 and 0.4.