相关论文: Band offsets at the crystalline/amorphous silicon …
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…
First principles electronic structure calculations are carried out to investigate the band alignments of tensile strained (001) Ge interfaced with (001) In$_{x}$Al$_{1-x}$As. The sensitivities of band offsets to interfacial structure,…
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.,…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…
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.…
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 GaAs/GaAsN interface band offset is calculated from first principles. The electrostatic potential at the core regions of the atoms is used to estimate the interface potential and align the band structures obtained from respective bulk…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
h-BN and Ga2O3 are two promising semiconductor materials. However, the band alignment of the Ga2O3/h-BN heterojunction has not been identified, hindering device development. In this study, the heterojunction was prepared by metalorganic…
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…
We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the…
We demonstrate the accuracy of the hybrid functional HSE06 for computing band offsets of semiconductor alloy heterostructures. The highlight of this study is the computation of conduction band offsets with a reliability that has eluded…
Semiconductor coupled quantum dots provide a unique opportunity of tuning bandgaps by tailoring band offsets, making them ideal for photovoltaic and other applications. Here, we have studied stability, trends in the band gap, band offsets,…
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…
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…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to electrically coupling crystalline oxides with semiconductors to realize functional behavior is…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…