相关论文: Band Offsets at the Si/SiO$_2$ Interface from Many…

Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to…

The band offsets and the chemical bonding at the interfaces between (-201) $\beta$-Ga$_2$O$_3$ and Al$_2$O$_3$ polymorphs are studied through hybrid functional calculations. For alumina, we consider four representative phases, i.e.,…

Ultrawide bandgap semiconductor gallium oxide (Ga2O3) and its polymorphs have recently attracted increasing attention across physics, materials science, and electronics communities. In particular, the self-organized formation of the…

Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…

The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…

We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…

We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO$_3$ and SrO/SrTiO$_3$ nanosized heterojunctions grown on top of a silicon substrate.…

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…

Amorphous insulating oxides play a significant role in the contemporary electronic industry. Understanding the band alignment of heterogeneous interfaces containing amorphous structures helps to better control the carrier transport property…

Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…

A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures. The…

While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band…

We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation…

Bismuth oxyselenide (Bi$_2$O$_2$Se), a novel quasi-2D charge-carrying semiconductor, is hailed as one of the best emerging platforms for the next generation semiconductor devices. Recent efforts on developing diverse Bi$_2$O$_2$Se…

The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…

We investigate the bulk band structures and the surface states of Bi2Se3 and Bi2Te3 topological insulators using first-principles many-body perturbation theory based on the GW approximation. The quasiparticle self-energy corrections…

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…

We perform a first principles investigation of Si/ZnS interface properties for the [111], [100], and [110] directions, including single-substitution polar-compensated interfaces. The asymmetry of general interface directions poses known…