In and Ga impurities substitutional to Al in the oxide layer resulting from diffusion out of the substrate are identified as candidates for electron traps under inversion at In 0.53 Ga 0.47 As/Al 2 O 3 interfaces. Through density-functional calculations, these defects are found to be thermodynamically stable in amorphous Al 2 O 3 and to be able to capture two electrons in a dangling bond upon breaking bonds with neighboring O atoms. Through a band alignment based on hybrid functional calculations, it is inferred that the corresponding defect levels lie at ∼1 eV above the conduction band minimum of In 0.53 Ga 0.47 As, in agreement with measured defect densities. These results support the technological importance of avoiding cation diffusion into the oxide layer.The microelectronic industry is investigating high mobility semiconductors for replacing silicon as substrate material. Among the III-V compounds, the In x Ga 1−x As family has gathered large interest for application in n-type devices.1 In particular, the compound In 0.53 Ga 0.47 As (here referred to as InGaAs) has suitable electronic properties for microelectronic devices and can easily be grown onto InP substrates.1,2 Amorphous Al 2 O 3 is the preferred dielectric owing to its wide bandgap, high breakdown field, and high thermal stability.
2Several passivation procedures have been considered to reduce the high density of interfacial defect states occurring at III-V/oxide interfaces (D it ).3-7 The origin of these states has been for long debated and recently assigned to As-As dimer bonds. [8][9][10][11][12][13] In addition to these interfacial states, a high density of oxide traps (D ot ) has recently been detected in the oxide layer of metal-oxide-semiconductor (MOS) devices. Capacitancevoltage (CV) measurements show a bimodal distribution for the density of defect states in the oxide, 14 with one peak at 1.5 eV above and the other at 0.5 eV below the CBM of InGaAs. Similarly, through positive bias temperature instability (PBTI) experiments, a wide distribution of defect states centered at about 1 eV above the InGaAs conduction band maximum (CBM) has been inferred.15 These states are considered to be at the origin of the degradation of the electrical properties, thereby compromising the performance of the corresponding MOS devices.14,15 Indeed, upon reaching the inversion of carrier population, the Fermi energy is pushed deep into the conduction band of InGaAs in order to achieve high carrier concentrations, and is then susceptible to defects in the upper part of the oxide band gap. The atomic origin of these defects has remained elusive. A hint might come from electrical measurements on InGaAs/Al 2 O 3 and Ge/GeO x /Al 2 O 3 interfaces which yield similar field acceleration factors, 16 but an assessment concerning the nature of the involved defects remains out of reach on this basis. More indicatively, a) Electronic mail: davide.colleoni@epfl.ch time-of-flight secondary ion mass spectroscopy studies on GaAs/Al 2 O 3 and InGaAs/Al 2 O 3 interfaces revea...