Significance: Carbon has many faces––from diamond and graphite to graphene, nanotube, and fullerenes. Whereas hexagons are the primary building blocks of many of these materials, except for C ₂₀ fullerene, carbon structures made exclusively of pentagons are not known. Because many of the exotic properties of carbon are associated with their unique structures, some fundamental questions arise: Is it possible to have materials made exclusively of carbon pentagons and if so will they be stable and have unusual properties? Based on extensive analyses and simulations we show that penta-graphene, composed of only carbon pentagons and resembling Cairo pentagonal tiling, is dynamically, thermally, and mechanically stable. It exhibits negative Poisson's ratio, a large band gap, and an ultrahigh mechanical strength.

Extensive calculations based on density functional theory have been carried out to understand the origin of magnetism in undoped ZnO thin films as found in recent experiments. The observed magnetism is confirmed to be due to Zn, instead of O, vacancy. The main source of the magnetic moment, however, arises from the unpaired $2p$ electrons at O sites surrounding the Zn vacancy with each nearest-neighbor O atom carrying a magnetic moment ranging from $0.490\text{to}0.740{\mu }_B$. Moreover, the study of vacancy-vacancy interactions indicates that in the ground state, the magnetic moments induced by Zn vacancies prefer to ferromagnetically couple with the antiferromagnetic state lying $44\mathrm{meV}$ higher in energy. Since this is larger than the thermal energy at room temperature, the ferromagnetic state can be stable against thermal fluctuations. Calculations and discussions are also extended to ZnO nanowires that have larger surface to volume ratio. Here, the Zn vacancies are found to lead to the ferromagnetic state too. The present theoretical study not only demonstrates that ZnO samples can be magnetic even without transition-metal doping but also suggests that introducing Zn vacancy is a natural and an effective way to fabricate magnetic ZnO nanostructures. In addition, vacancy mediated magnetic ZnO nanostructures may have certain advantages over transition-metal doped systems in biomedical applications.

Motivated by the recent study of inspiring thermoelectric properties in bulk SnSe [Zhao et al., Nature, 2014, 508, 373] and the experimental synthesis of SnSe sheets [Chen et al., J. Am. Chem. Soc., 2013, 135, 1213], we have carried out systematic calculations for a single-layered SnSe sheet focusing on its stability, electronic structure and thermoelectric properties by using density functional theory combined with Boltzmann transport theory. We have found that the sheet is dynamically and thermally stable with a band gap of 1.28 eV, and the figure of merit (ZT) reaches 3.27 (2.76) along the armchair (zigzag) direction with optimal n-type carrier concentration, which is enhanced nearly 7 times compared to its bulk counterpart at 700 K due to quantum confinement effect. Furthermore, we designed four types of thermoelectric couples by assembling single-layered SnSe sheets with different transport directions and doping types, and found that their efficiencies are all above 13%, which are higher than those of thermoelectric couples made of commercial bulk Bi₂Te₃ (7%–8%), suggesting the great potential of single-layered SnSe sheets for heat-electricity conversion.