Germanium selenide (GeSe) is an isoelectronic analogue of phosphorene, which has been studied widely in recent experiments. In this paper, we have investigated tunable electronic structures and transport properties of 2D and quasi-1D GeSe by using a self-consistent ab initio approach. The calculated band structures show stretching and compression in the zigzag direction and stretching in the armchair direction, and all can enlarge the band gap of 2D GeSe nanosheet. However, the compression in the armchair direction will reduce the band gap of the 2D GeSe nanosheet. In addition, appropriate compressions in both directions can change the 2D GeSe nanosheet from indirect band gap to direct band gap. When the 2D GeSe nanosheet is cut into a quasi-1D nanoribbon, the band structures can be modulated by the ribbon width and the passivation. The unpassivated zigzag GeSe nanoribbons are metals regardless of the ribbon width. The H-passivated zigzag GeSe nanoribbons are semiconductors with direct band gaps, and the ...

Tunable Electronic Structures of GeSe Nanosheets and Nanoribbons

Spin filtering and rectifying effects in the zinc methyl phenalenyl molecule between graphene nanoribbon leads

Spin-dependent transport properties of hetero-junction based on zigzag graphene nanoribbons with edge hydrogenation and oxidation

By using nonequilibrium Green's functions in combination with the density functional theory, the transport properties of a carbon chain-based spintronic device are investigated. Previous reports show that when the carbon chains are sandwiched between metal electrodes or perfect zigzag graphene nanoribbons, the conductance of odd-n carbon chain systems is higher than that of even-n ones [Phys. Rev. Lett., 1998, 81, 3515; J. Am. Chem. Soc., 2010, 132, 11481–11486]. However, when the carbon chains are connected with Fe-porphyrin-like armchair graphene nanoribbons, we find that low conductance states belong to odd-n carbon chain systems while large conductance states belong to even-n carbon chain systems, indicating abnormal oscillatory conductance. Moreover, we also find that when the spin polarization is considered, the oscillatory characteristic of conductance in the spin-up state is opposite to that in the spin-down state. Especially, the perfect spin-filtering effect appears only in the odd-n carbon chain systems, showing a strong odd–even dependence characteristic. The mechanisms are suggested for these interesting phenomena.

Abnormal oscillatory conductance and strong odd–even dependence of a perfect spin-filtering effect in a carbon chain-based spintronic device

Redox control of magnetic transport properties of a single anthraquinone molecule with different contacted geometries

Spin-dependent transport properties of nanodevices constructed by iron-phthalocyanine (FePc) molecule sandwiched between two zigzag graphene nanoribbon electrodes are studied using first-principles quantum transport calculations The effects of the symmetry and spin configuration of electrodes have been taken into account It is found that large magnetoresistance, large spin polarization, dual spin-filtering, and negative differential resistance (NDR) can coexist in these devices Our results show that 5Z-FePc system presents well conductive ability in both parallel (P) and anti-parallel (AP) configurations For 6Z-FePc-P system, spin filtering effect and large spin polarization can be found A dual spin filtering and NDR can also be shown in 6Z-FePc-AP Our studies indicate that the dual spin filtering effect depends on the orbitals symmetry of the energy bands and spin mismatching of the electrodes And all the effects would open up possibilities for their applications in spin-valve, spin-filter as well as effective spin diode devices

Effects of symmetry and spin configuration on spin-dependent transport properties of iron-phthalocyanine-based devices

Using the first-principles calculations based on density functional theory (DFT), the structure stability, electronic and some optical properties of C and N doped cubic ZrO2 (c-ZrO2) in 24-atom systems were investigated. It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions. The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV, respectively, which are lower than that of the pure ZrO2 (3.349 eV). And optical properties results depict that anion doping, especially C adding, can enhance the static dielectric function, visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.

Electronic and optical properties of anion-doped c-ZrO2 from first-principles calculations

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Effects of symmetry and spin configuration on spin-dependent transport properties of iron-phthalocyanine-based devices

Electronic and optical properties of anion-doped c-ZrO2 from first-principles calculations