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Register a new userEffects of extrinsic point defects in phosphorene: B, C, N, O and F Adatoms
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Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp3 bonds of phosphorene, and reside at the interstitial sites in the 2D lattice by forming sp2 bonds with the native atoms. On the other hand, N, O and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N and F adsorption will also introduce local magnetic moment to the lattice. Moreover, B, C, N and F adatoms will modify the band gap of phosphorene yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization, and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices.
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Lithium niobate (LiNbO$_3$, LN) plays an important role in holographic storage, and molybdenum doped LiNbO$_3$ (LN:Mo) is an excellent candidate for holographic data storage. In this paper, the basic features of Mo doped LiNbO$_3$, such as the site preference, electronic structure, and the lattice distortions, have been explored from first-principles calculations. Mo substituting Nb with its highest charge state of +6 is found to be the most stable point defect form. The energy levels formed by Mo with different charge states are distributed in the band gap, which are responsible for the absorption in the visible region. The transition of Mo in different charge states implies molybdenum can serve as a photorefractive center in LN:Mo. In addition, the interactions between Mo and intrinsic or extrinsic point defects are also investigated in this work. Intrinsic defects $tt V_{Li}^-$ could cause the movement of the $tt Mo_{Nb}^+$ energy levels. The exploration of Mo, Mg co-doped LiNbO$_3$ reveals that although Mg ion could not shift the energy level of Mo, it can change the distribution of electrons in Mo and Mg co-doped LN (LN:Mo,Mg) which help with the photorefractive phenomenon.
Parylenes are barrier materials employed as protective layers. However, many parylenes are unsuitable for applications under harsh conditions. A new material, parylene F, demonstrates considerable potential for a wide range of applications due to its high temperature and UV resistance. For the first time, the wettability and surface energy of parylene F were investigated to determine the feasibility of parylene F as an alternative to the commonly employed parylene C. The results show that parylene F has a hydrophobic surface with a water contact angle of 109.63 degrees. We found that 3.5 ul probe liquid is an optimal value for the contact angle measurement of parylene F. Moreover, we found that the Owens-Wendt-Kaelble and the Lifshitz-van der Waals/acid-base approaches are unsuitable for determining the surface energy of parylene F, whereas an approach based on the limitless liquid-solid interface wetting system is compatible. Furthermore, the results show that parylene F has a surface energy of 39.05 mJ/m2. Considering the improved resistance, relatively low cost, and the desirable properties, parylene F can replace parylene C for applications under harsh conditions.
The influence of an asymmetric in-plane magnetic anisotropy on the thermally activated spin current is studied theoretically for two different systems; (i) the system consisting of a ferromagnetic insulator in a direct contact with a nonmagnetic metal, and the sandwich structure consisting of a ferromagnetic insulating part sandwiched between two nonmagnetic metals. It is shown that when the difference between the temperatures of the two nonmagnetic metals in a structure is not large, the spin pumping currents from the magnetic part to the nonmagnetic ones are equal in amplitude and have opposite directions, so only the spin torque current contributes to the total spin current. The spin current flows then from the nonmagnetic metal with the higher temperature to the nonmagnetic metal having a lower temperature. Its amplitude varies linearly with the difference in temperatures. In addition, we have found that if the magnetic anisotropy is in the layer plane, then the spin current increases with the magnon temperature, while in the case of an out-of-plane magnetic anisotropy the spin current decreases when the magnon temperature enhances. Enlarging the difference between the temperatures of the nonmagnetic metals, the linear response becomes important, as confirmed by analytical expressions inferred from the Fokker-Planck approach and by the results obtained upon a full numerical integration of the stochastic Landau-Lifshitz-Gilbert equation.
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrows electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically tailored graphene layer. We have deliberately introduced single carbon vacancies on a graphene monolayer grown on a Pt(111) surface and investigated its impact in the electronic, structural and magnetic properties of the graphene layer. Our low temperature scanning tunneling microscopy studies, complemented by density functional theory, show the existence of a broad electronic resonance above the Fermi energy associated with the vacancies. Vacancy sites become reactive leading to an increase of the coupling between the graphene layer and the metal substrate at these points; this gives rise to a rapid decay of the localized state and the quenching of the magnetic moment associated with carbon vacancies in free-standing graphene layers.
A mechanical equivalent system is introduced to mimic the behavior of multilayer structures with diffusive spin transport. The analogy allows one to use existing mechanical intuition to predict the influence of various parameters on spin torques and spin-dependent magnetoresistance. In particular, it provides an understanding of the sign-changing behavior of spin torque in asymmetric F/N/F spin valves. It further helps to uncover the physical reason behind the singular behavior of spin magnetoresistance in devices with ultra-thin N-layers.
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