GaInP/AlInP(001) Interfaces from Density Functional Theory

Abstract

The band alignment and the electronic states at the GaInP/AInP(001) interface are explored with (hybrid) density functional theory. Thereby, CuPt‐type ordered crystals are focused. For the most stable interface, valence and conduction band offsets of 0.04 and −0.58 eV, respectively, are predicted. No interface states occur within the fundamental gap. Generally, the results support the validity of natural band offsets and demonstrate a minor influence of strain and local bonding scenarios on the band alignment.

Understanding the Anisotropy in the Electrical Conductivity of CuPtB-type Ordered GaInP Thin Films by Combining In Situ TEM Biasing and First Principles Calculations

“…Even if the calculated E g values cannot be strictly correlated with the experimental results from the real samples (the simulations consider fully disordered and ordered models and any possible effect of the substrate is neglected), 19 they exhibit the same tendency with the degree of order as the experimental E g values measured by PL (see Table 1), giving also a band gap narrowing as the degree of order increases. This tendency also agrees with the results reported by other experimental 55 and theoretical studies, 52 although the absolute values differ because of the different hybrid potentials used in the respective DFT calculations.…”

“…These results could be explained, at least in part, by the fact that APDBs are two-dimensional defects in the crystalline structure whose asymmetric distribution induces asymmetric resistivity values because of their role as active recombination centers. − Additional effects should be also mentioned to have a more complete vision. First, the band alignment and corresponding offset variation between ordered and disordered regions exhibiting different band gap depending on the degree of order can induce local potential barriers that can also affect the conductivity. Second, the existence of sections of the APDB closed loops oriented almost perpendicular to the (1–10 plane) (then, the electrical current flowing across these segments when measuring ρ [110] ) may reduce the global anisotropy related to the asymmetric distribution of APDB in the single-variant ordering.…”

Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties

“…Previous work on III–V ternary alloys focuses primarily on the structural and electronic properties of the bulk, see, for example, other studies [ 5–8 ] and heterostructure interfaces. [ 9–12 ] There is little information available on the atomic structure and electronic properties of AlInP surfaces. It has been noted that different growth conditions lead to different degrees of CuPt ordering in the bulk material, [ 13,14 ] that is, alternating group III layers perpendicular to the or directions.…”

Tapered Cross-Section Photoelectron Spectroscopy Provides Insights into the Buried Interfaces of III-V Semiconductor Devices

“…However, inevitably, the buried interfaces inside III-V semiconductors devices are not straightforward to characterize with modern surface science methods [10]. As a first-of-its kind study of the relevant AlInP|GaInP (100) interface [11,12] we present here an experimental investigation by Tapered Cross-Section Photoelectron Spectroscopy (TCS-PES) of GaInP(100) grown on Ge(100) and GaAs(100) substrates.…”