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Register a new userFirst-principles calculation method and its applications for two-dimensional materials
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We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density functional theory. The real-space finite-difference formalism enables us to treat truly 2D computational models by imposing individual boundary condition on each direction. The formulae for practical computations under the boundary conditions specific to the 2D materials are derived and the electronic band structures of 2D materials are demonstrated using the proposed method. Additionally, we introduce other first-principles works on the MoS2 monolayer focusing on the modulation of electronic and magnetic properties originating from lattice defects.
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The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra establish the dynamical stability for both of the two structures, and the calculated in-plane stiffness constants proves their mechanical stability. The energy bands near the Fermi level consist of N-p and Re-d orbitals for the honeycomb structure, and are mainly from Re d orbitals for the tetragonal structure. While the tetragonal structure is non-magnetic, the honeycomb structure has N-based ferromagnetism, which will transit to anti-ferromagnetism under 14$%$ biaxial strain. The calculated electron localization function and spin density indicate that direct N-N bond can occur only in the honeycomb structure. The ferromagnetism allows us to distinguish the two 2D phases easily. The tetragonal phase has lower energy than the honeycomb one, which means that the tetragonal phase is more stable, but the hexagonal phase has much larger bulk, shear, and Youngs muduli than the tetragonal phase. The tetragonal phase is a three-bands metal, and the hexagonal phase is a ferromagnetic semi-metal. The special structural, electronic, magnetic, and optical properties in the honeycomb and tetragonal structures make them promising for novel applications.
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space based LS (grid LS) method, the ratio expression technique for the scattering wave functions and the Greens function elements of the reference system is employed to avoid numerical collapse. Furthermore, we present analytical expressions and/or prominent calculation procedures for the retarded Greens function, which are utilized in the grid LS approach. In order to demonstrate the performance of the grid LS method, we simulate the electron-transport properties of the semiconductor/oxide interfaces sandwiched between semi-infinite metal electrodes. The results confirm that the leakage current through the (001)Si/SiO$_2$ model becomes much larger when the dangling-bond (DB) state is induced by a defect in the oxygen layer while that through the (001)Ge/GeO$_2$ model is insensitive to the DB state.
The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along such polar discontinuities and the ensuing electric fields drive a charge reconstruction with the accumulation of free carriers at the boundaries. This is particularly relevant for two-dimensional materials that can sustain very large strains and display record piezoelectric responses. Here we show by first-principles simulations the emergence of one-dimensional wires of free electrons and holes along strain interfaces, taking SnSe as a paradigmatic material. We complement this by developing a Schrodinger-Poisson approach specifically designed for two-dimensional materials that it is able to reproduce the ab-initio results and also to extend them to regimes of parameters and system sizes that would be unaffordable in first principles calculations. This model allows us to assess the degree of tunability for the free charge in the wires coming from strain values and profiles, and to obtain the critical size at which the interfaces start to be metallic.
A first-principles approach based on Density Functional Theory and Non-Equilibrium Greens functions is used to study the molecular transport system consisting of benzenedithiolate connected with monoatomic gold and platinum electrodes. Using symmetry arguments we explain why the conductance mechanism is different for gold and platinum electrodes. We present the charge stability diagram for the benzenedithiolate connected with monoatomic platinum electrodes including many-body effects in terms of an extended Hubbard Hamiltonian and discuss how the electrodes and the many-body effects influence the transport properties of the system.
Two-dimensional (2D) topological materials (TMs) have attracted tremendous attention due to the promise of revolutionary devices with non-dissipative electric or spin currents. Unfortunately, the scarcity of 2D TMs holds back the experimental realization of such devices. In this work, based on our recently developed, highly efficient TM discovery algorithm using symmetry indicators, we explore the possible 2D TMs in all non-magnetic compounds in four recently proposed materials databases for possible 2D materials. We identify hundreds of 2D TM candidates, including 205 topological (crystalline) insulators and 299 topological semimetals. In particular, we highlight MoS, with a mirror Chern number of -4, as a possible experimental platform for studying the interaction-induced modification to the topological classification of materials. Our results winnow out the topologically interesting 2D materials from these databases and provide a TM gene pool which for further experimental studies.
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