Negative differential resistance effects induced by protonation in naphthalocyanine molecular junctions

The electronic and transport characteristics of protonated derivatives of naphthalocyanine(Nc)were investigated using density functional theory and non-equilibrium Green's functions.The results indicate that the protonation of external meso-N atoms of Nc preserves its planar structure and is energetically more favorable than the protonation of internal isoindole-N atoms.The protonation shifts the energy levels of system's frontier molecular orbitals closer to the Fermi level,thus creating channels for electron transport.In contrast with the semiconductor transport properties of H2Nc,its protonation products respond more sensitively to bias and exhibit negative differential resistance phenomena at specific bias.

Tunneling field effect transistors based on in-plane and vertical layered phosphorus heterostructures

Tunneling field effect transistors（TFETs） based on two-dimensional materials are promising contenders to the traditional metal oxide semiconductor field effect transistor, mainly due to potential applications in low power devices. Here,we investigate the TFETs based on two different integration types： in-plane and vertical heterostructures composed of two kinds of layered phosphorous（β-P and δ-P） by ab initio quantum transport simulations. NDR effects have been observed in both in-plane and vertical heterostructures, and the effects become significant with the highest peak-to-valley ratio（PVR）when the intrinsic region length is near zero. Compared with the in-plane TFET based on β-P and δ-P, better performance with a higher on/off current ratio of - 10-6 and a steeper subthreshold swing（SS） of - 23 mV/dec is achieved in the vertical TFET. Such differences in the NDR effects, on/off current ratio and SS are attributed to the distinct interaction nature of theβ-P and δ-P layers in the in-plane and vertical heterostructures.

Two-dimensional tetragonal ZnB: A nodalline semimetal with good transport properties

Nodal-line semimetals have become a research hot-spot due to their novel properties and great potential application in spin electronics. It is more challenging to find 2D nodal-line semimetals that can resist the spin–orbit coupling(SOC)effect. Here, we predict that 2D tetragonal Zn B is a nodal-line semimetal with great transport properties. There are two crossing bands centered on the S point at the Fermi surface without SOC, which are mainly composed of the pxy orbitals of Zn and B atoms and the pz orbitals of the B atom. Therefore, the system presents a nodal line centered on the S point in its Brillouin zone(BZ). And the nodal line is protected by the horizontal mirror symmetry M_(z). We further examine the robustness of a nodal line under biaxial strain by applying up to-4% in-plane compressive strain and 5% tensile strain on the Zn B monolayer, respectively. The transmission along the a direction is significantly stronger than that along the b direction in the conductive channel. The current in the a direction is as high as 26.63 μA at 0.8 V, and that in the b direction reaches 8.68 μA at 0.8 V. It is interesting that the transport characteristics of Zn B show the negative differential resistance(NDR) effect after 0.8 V along the a(b) direction. The results provide an ideal platform for research of fundamental physics of 2D nodal-line fermions and nanoscale spintronics, as well as the design of new quantum devices.