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Register a new userRectifying properties in 90{deg} rotated bilayer black phosphorus nanojunction: A first principle study
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We explore the possibility of using van dar Waals bonded heterostructures of stacked together 2D bilayer black phosphorus (BP) for nanoscale device applications. The electronic property of BP in AA stacking and 90{deg} twisted is studied with density functional theory. Further, we study the homogeneous nanojunction architecture of BP to use its anisotropic properties. Using the first principle simulations along with NEGF approach, we calculate quantum transport properties of the nanojunction setup. The interlayer directionally dependent current characteristics are explained in different setups. Our result revealed that 90{deg} twisted nanojucntion device would be a potential rectifier despite having no p-n junction characteristic only due to the intrinsic anisotropy of the material, making tunneling between armchair- and zigzag-directional BP sheets asymmetric.
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Anisotropy describes the directional dependence of a materials properties such as transport and optical response. In conventional bulk materials, anisotropy is intrinsically related to the crystal structure, and thus not tunable by the gating techniques used in modern electronics. Here we show that, in bilayer black phosphorus with an interlayer twist angle of 90{deg}, the anisotropy of its electronic structure and optical transitions is tunable by gating. Using first-principles calculations, we predict that a laboratory-accessible gate voltage can induce a hole effective mass that is 30 times larger along one Cartesian axis than along the other axis, and the two axes can be exchanged by flipping the sign of the gate voltage. This gate-controllable band structure also leads to a switchable optical linear dichroism, where the polarization of the lowest-energy optical transitions (absorption or luminescence) is tunable by gating. Thus, anisotropy is a tunable degree of freedom in twisted bilayer black phosphorus.
Detecting dopamine is of great biological importance because the molecule plays many roles in the human body. For instance, the lack of dopamine release is the cause of Parkinsons disease. Although many researchers have carried out experiments on dopamine detection using carbon nanotubes (CNTs), there are only a few theoretical studies on this topic. We study the adsorption properties of dopamine and its derivatives, L-DOPA and dopamine o-quinone, adsorbed on a semiconducting (10, 0) CNT, using density functional theory calculations. Our computational simulations reveal that localized states originating from dopamine o-quinone appear in the bandgap of the (10, 0) CNT, but those originating from dopamine and L-DOPA do not appear in the gap. Therefore, dopamine o-quinone is expected to be detectable using an external electric field but dopamine and L-DOPA should be difficult to detect.
We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ or GCN) monolayer using density functional simulations. The energy band structure indicates that the incorporation of B and P into a hexagonal lattice of GCN reduces the energy band gap from $3.1$ for pristine GCN to $1.9$ eV, thus extending light absorption toward the visible region. Moreover, on the basis of calculating absorption spectra and dielectric function, the co-doped system exhibits an improved absorption intensity in the visible region and more electronic transitions, which named $pi^*$ electronic transitions that occurred and were prohibited in the pristine GCN. These transitions can be attributed to charge redistribution upon doping, caused by distorted configurable B/P co-doped GCN confirmed by both electron density and Mulliken charge population. Therefore, B/P co-doped GCN is expected to be an auspicious candidate to be used as a promising photoelectrode in Photoelectrochemical water splitting reactions leading to efficient solar H$_2$ production.
In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial compressive and tensile strain on the electronic properties of the trilayer heterostructures. In our study, it is found that, under relaxed condition all the trilayer heterostructures at different stacking configurations show semiconducting nature. The nature of the bandgap however depends on the inserted TMDC monolayer between the top and bottom MoS2 layers and their stacking configurations. Like bilayer heterostructures, trilayer structures also show semiconducting to metal transition under the application of tensile strain. With increased tensile strain the conduction band minima shifts to K point in the brillouin zone and lowering of electron effective mass at conduction band minima is observed. The study on the projected density of states reveal that, the conduction band minima is mostly contributed by the MoS2 layers and states at the valance band maxima are contributed by the middle TMDC monolayer.
We propose a first-principles calculation to investigate the pressure-related transport properties of two kinds of pure monolayer black phosphorus (MBP) devices. Numerical results show that semi-conducting MBP can withstand a considerable compression pressure until it is transformed to be a conductor. The pure MBP devices can work as flexible electronic devices, negative pressure sensors, and positive pressure sensors depending on the chirality of BP and the magnitude of vertical pressure. When pressure is relatively small, the conductance is robust against the stress for zigzag MBP devices, while shows pressure-sensitive properties for armchair MBP devices. The pressure-stable property of zigzag MBP devices implies a good application prospects as flexible electronic devices, however, the distinct negative increase of conductance versus pressure indicates that armchair MBP devices can work as negative pressure sensors. When pressure is relatively large, both armchair MBP devices and zigzag MBP devices show favorable properties of positive pressure sensors, whose conductivities rise promptly versus pressure. The longer the device, the more the pressure sensitivity. Band alignment analysis and empirical Wentzel$-$Kramers$-$Brillouin (WKB) approximations are also performed to testify the tunneling process of pure MBP devices from first principles calculation.
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