Related papers: Tuning electronic and optical properties of bismut…
We investigate proximity effects in a correlated heterostructure of a two-dimensional Mott insulator (MI) and a topological insulator (TI) by employing inhomogeneous dynamical mean-field theory. We show that the edge state of the TI induces…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Combining the ability to prepare high-quality, intrinsic Bi$_2$Te$_3$ topological insulator thin films of low carrier density with in-situ protective capping, we demonstrate a pronounced, gate-tunable change in transport properties of…
The non-trivialness of a topological insulator (TI) is characterized either by a bulk topological invariant or by the existence of a protected metallic surface state. Yet, in realistic samples of finite size this non-trivialness does not…
Topological quantum matter is characterized by non-trivial global invariants of the bulk which induce gapless electronic states at its boundaries. A case in point are two-dimensional topological insulators (2D-TI) which host one-dimensional…
We investigated the electronic properties of the topological insulator Bi$_{2}$Te$_{3}$ by scanning tunneling microscopy and spectroscopy at low temperature. We obtained high-resolution quasiparticle interference data of the topological…
Three-dimensional strong topological insulators (TIs) guarantee the existence of a 2-D conducting surface state which completely covers the surface of the TI. The TI surface state necessarily wraps around the TI's top, bottom, and two…
We study the thermoelectric properties of three-dimensional topological insulators with many holes (or pores) in the bulk. We show that at high density of these holes the thermoelectric figure of merit ZT can be large due to the…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…
We present a novel technique for calculating the dielectric response of metal/insulator heterostructures. This scheme allows, for the first time, the fully first-principles calculation of the microscopic properties of thin-film capacitors…
Topological insulators are immensely investigated for their surface states related properties as these materials can be used for various spintronics, quantum computing, and optoelectronics applications. In this perspective, different…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…
Topological insulators (TIs) are a new quantum state of matter which have gapless surface states inside the bulk energy gap. Starting with the discovery of two dimensional TIs, the HgTe-based quantum wells, many new topological materials…
The interaction of silicene with Si, C, H, O, Ti atoms along with H$_2$, H$_2$O and O$_2$ molecules are investigated and the induced functionalities thereof are analyzed using first principles density functional theory. Si adatom initially…
The electronic structure and thermoelectric properties of are studied by the first principles and the semiclassical BoltzTrap theory.
We report the linear optical absorption spectra of aluminum clusters Al$_{n}$ (n=2--5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each…
The discovery of topological insulators has rapidly been followed by the advent of their photonic analogues, motivated by the prospect of backscattering-immune light propagation. So far, however, implementations have mainly relied on…
Recent discovery of bulk insulating topological insulator (TI) Bi2-xSbxTe3-ySey paved a pathway toward practical device application of TIs. For realizing TI-based devices, it is necessary to contact TIs with a metal. Since the band-bending…
Black phosphorus (BP), an emerging two-dimensional (2D) material with intriguing optical properties, forms a promising building block in optics and photonics devices. In this work, we propose a simple structure composed of BP sandwiched by…
Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from it ab initio full-relativistic calculations, are presented. The electronic structure calculations were…