Electronic structure of the germanium phosphide monolayer and Li-diffusion in its bilayer.

Title Electronic structure of the germanium phosphide monolayer and Li-diffusion in its bilayer.
Authors F. Shojaei; H.Seok Kang
Journal Phys Chem Chem Phys
DOI 10.1039/c6cp06090k

Based on the first-principles calculations, we predict that the monoclinic GeP can be exfoliated into two-dimensional (2D) monolayers. In fact, the interlayer van der Waals interactions are found to be comparable to those in black phosphorus. For the first time, we also elaborate mechanical and electronic properties of the monolayer for possible applications in optoelectronics. Although the monolayer is an indirect-gap semiconductor, it turns into a direct-gap material under appropriate strain. Namely, the material exhibits a direct gap of 2.27 eV under 2% in-plane contraction along the softer (=a) axis. In addition, the contraction brings about an appreciable decrease in the effective mass of electrons along the b direction. The monolayer also practically turns into a direct-gap material under 4% tensile strain along the b direction. These results are particularly interesting, because our calculation indicates that the monolayer is about four times softer than graphene. Based on the calculation of activation barriers for various possible paths, we also identify anisotropic Li-diffusion paths on the GeP monolayer as well as in the interlayer region of its bilayer. In the interlayer region, four parallel paths are identified along the b direction, where a Li atom can diffuse ?50 times faster than in the graphene bilayer. Our detailed calculations suggest that GeP can be also useful as an anode material in lithium ion batteries.

Citation F. Shojaei; H.Seok Kang.Electronic structure of the germanium phosphide monolayer and Li-diffusion in its bilayer.. Phys Chem Chem Phys. 2016;18(47):3245832465. doi:10.1039/c6cp06090k

Related Elements


See more Germanium products. Germanium (atomic symbol: Ge, atomic number: 32) is a Block P, Group 14, Period 4 element with an atomic weight of 72.63. Germanium Bohr ModelThe number of electrons in each of germanium's shells is 2, 8, 18, 4 and its electron configuration is [Ar] 3d10 4s2 4p2. The germanium atom has a radius of 122.5 pm and a Van der Waals radius of 211 pm. Germanium was first discovered by Clemens Winkler in 1886. In its elemental form, germanium is a brittle grayish white semi-metallic element. Germanium is too reactive to be found naturally on Earth in its native state. High Purity (99.999%) Germanium (Ge) MetalIt is commercially obtained from zinc ores and certain coals. It is also found in argyrodite and germanite. It is used extensively as a semiconductor in transitors, solar cells, and optical materials. Other applications include acting an alloying agent, as a phosphor in fluorescent lamps, and as a catalyst. The name Germanium originates from the Latin word "Germania" meaning "Germany."


Phosphorus Bohr ModelSee more Phosphorus products. Phosphorus (atomic symbol: P, atomic number: 15) is a Block P, Group 15, Period 3 element. The number of electrons in each of Phosphorus's shells is 2, 8, 5 and its electronic configuration is [Ne] 3s2 3p3. The phosphorus atom has a radius of 110.5.pm and its Van der Waals radius is 180.pm. Phosphorus is a highly-reactive non-metallic element (sometimes considered a metalloid) with two primary allotropes, white phosphorus and red phosphorus its black flaky appearance is similar to graphitic carbon. Compound forms of phosphorus include phosphates and phosphides. Phosphorous was first recognized as an element by Hennig Brand in 1669 its name (phosphorus mirabilis, or "bearer of light") was inspired from the brilliant glow emitted by its distillation.

Related Forms & Applications