Band offset

About: Band offset is a research topic. Over the lifetime, 2446 publications have been published within this topic receiving 53450 citations.

Band offset formation at semiconductor heterojunctions through density-based minimization of interface energy

Abstract: It is well known that the magnitude of band offset (BO) at any semiconductor heterojunction is directly derivable from the distribution of charge at that interface and that the latter is decided by a minimization of total energy. However, the fact that BO formation is governed by energy minimization has not been explicitly used in theoretical BO models, likely because the equilibrium charge densities at heterojunction interfaces appear difficult to predict, except via explicit calculation. In this paper, electron densities at a large number of (100), (110), and (111) oriented heterojunctions between lattice-matched, isovalent semiconductors with the zinc blende (ZB) structure have been calculated by first-principles methods and analyzed in detail for possible common characteristics among energy-minimized densities. Remarkably, the heterojunction electron density was found to largely depend only on the immediate, local atomic arrangement. In fact, it is so much so that a juxtaposition of local electron-densities generated in oligo-cells (LEGOs) accurately reproduced the charge densities that minimize the energy for the heterojunctions. Furthermore, the charge distribution for each bulk semiconductor was found to display a striking separability of its electrostatic effect into two neutral parts, associated with the cation and the anion, which are approximately transferrable among semiconductors. These discoveries form the basis of a neutral polyhedra theory (NPT) that approximately predicts the equilibrium charge density and BO of relaxed heterojunctions from the energy minimization requirement. Well-known experimentally observed characteristics of heterojunctions, such as the insensitivity of BO to heterojunction orientation and the identity of interface bonds, the transitivity rule, etc., are all in good agreement with the NPT. Therefore, energy minimization, which essentially decides the electronic properties of all other solid and molecular systems, also governs the formation of the charge density at these heterojunction interfaces. In particular, the approach presented here eliminates the need to invoke mechanisms that are specific to semiconductor interfaces.

Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio study

Abstract: The crystalline-Si/amorphous-SiO2 (c-Si/a-SiO2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containing Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO2 and c-Si/a-SiO2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV.

Measurement of AlP/GaP (001) heterojunction band offsets by x‐ray photoemission spectroscopy

Abstract: X‐ray photoemission spectroscopy has been used to measure the valence band offset ΔEυ for the AlP/GaP (001) heterojunction interface. The heterojunction samples were prepared by molecular‐beam epitaxy. A value of ΔEυ=0.43 eV is obtained (staggered band alignment, with AlP valence band below that of GaP).