Experimental and First-Principles Studies of the Band Alignment at the HfO2/4H-SiC (0001) Interface

2006 ◽  
Vol 527-529 ◽  
pp. 1071-1074 ◽  
Author(s):  
Carey M. Tanner ◽  
Jong Woo Choi ◽  
Jane P. Chang
Keyword(s):  
Conduction Band ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Atomic Layer ◽  
Band Alignment ◽  
Functional Theory ◽  
X Ray ◽  
Conduction Band Offset ◽  
Mos Devices ◽  
Layer Deposition

The electronic properties of HfO2 films on 4H-SiC were investigated to determine their suitability as high-κ dielectrics in SiC power MOS devices. The band alignment at the HfO2/4HSiC interface was determined by X-ray photoelectron spectroscopy (XPS) and supported by density functional theory (DFT) calculations. For the experimental study, HfO2 films were deposited on ntype 4H-SiC by atomic layer deposition (ALD). XPS analysis yielded valence and conduction band offsets of 1.69 eV and 0.75 eV, respectively. DFT predictions based on two monoclinic HfO2/4HSiC (0001) structures agree well with this result. The small conduction band offset suggests the potential need for further interface engineering and/or a buffer layer to minimize electron injection into the gate oxide.

A Rare Low Spin Co(IV) Bis-Silyldiamide with High Thermal Stability: Exploring the Origin of an Unusual S = 1/2 Configuration

2020 ◽  
Author(s):  
David Zanders ◽  
Goran Bačić ◽  
Dominique Leckie ◽  
Oluwadamilola Odegbesan ◽  
Jeremy M. Rawson ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Atomic Layer ◽  
Epr Spectrum ◽  
Functional Theory ◽  
Cluster Calculations ◽  
Layer Deposition ◽  
Starting Point ◽  
Higher Spin ◽  
Surface Saturation

Attempted preparation of a chelated Co(II) β-silylamide re-sulted in the unprecedented disproportionation to Co(0) and a spirocyclic cobalt(IV) bis(β-silyldiamide): [Co[(NtBu)2SiMe2]2] (1). Compound 1 exhibits a room temperature magnetic moment of 1.8 B.M and a solid state axial EPR spectrum diagnostic of a rare S = 1/2 configuration. Semicanonical coupled-cluster calculations (DLPNO-CCSD(T)) revealed the doublet state was clearly preferred (–27 kcal/mol) over higher spin configurations for which density functional theory (DFT) showed no energetic preference. Unlike other Co(IV) complexes, 1 had remarkable thermal stability, and was demonstrated to form a stable self-limiting monolayer in initial atomic layer deposition (ALD) surface saturation tests. The ease of synthesis and high-stability make 1 an attractive starting point to begin investigating otherwise inaccessible Co(IV) intermediates and synthesizing new materials.

scholarly journals Air Annealing Effect on Oxygen Vacancy Defects in Al-doped ZnO Films Grown by High-Speed Atmospheric Atomic Layer Deposition

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 5043
Author(s):  
Chia-Hsun Hsu ◽  
Xin-Peng Geng ◽  
Wan-Yu Wu ◽  
Ming-Jie Zhao ◽  
Xiao-Ying Zhang ◽  
...  
Keyword(s):  
Atomic Layer Deposition ◽  
Band Gap ◽  
Photoelectron Spectroscopy ◽  
High Speed ◽  
Oxygen Vacancies ◽  
Annealing Temperature ◽  
Atomic Layer ◽  
Zno Films ◽  
X Ray ◽  
Layer Deposition

In this study, aluminum-doped zinc oxide (Al:ZnO) thin films were grown by high-speed atmospheric atomic layer deposition (AALD), and the effects of air annealing on film properties are investigated. The experimental results show that the thermal annealing can significantly reduce the amount of oxygen vacancies defects as evidenced by X-ray photoelectron spectroscopy spectra due to the in-diffusion of oxygen from air to the films. As shown by X-ray diffraction, the annealing repairs the crystalline structure and releases the stress. The absorption coefficient of the films increases with the annealing temperature due to the increased density. The annealing temperature reaching 600 °C leads to relatively significant changes in grain size and band gap. From the results of band gap and Hall-effect measurements, the annealing temperature lower than 600 °C reduces the oxygen vacancies defects acting as shallow donors, while it is suspected that the annealing temperature higher than 600 °C can further remove the oxygen defects introduced mid-gap states.

scholarly journals Sn-Doped Hematite for Photoelectrochemical Water Splitting: The Effect of Sn Concentration

2020 ◽  
Vol 234 (4) ◽  
pp. 683-698 ◽  
Author(s):  
Siyuan Zhang ◽  
Hamidreza Hajiyani ◽  
Alexander G. Hufnagel ◽  
Jonathan Kampmann ◽  
Benjamin Breitbach ◽  
...  
Keyword(s):  
Water Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Atomic Layer ◽  
Solubility Limit ◽  
Metallic State ◽  
Equilibrium Solubility ◽  
Functional Theory ◽  
Sn Doping ◽  
Layer Deposition

AbstractHematite-based photoanodes have been intensively studied for photoelectrochemical water oxidation. The n-type dopant Sn has been shown to benefit the activity of hematite anodes. We demonstrate in this study that Sn-doped hematite thin films grown by atomic layer deposition can achieve uniform doping across the film thickness up to at least 32 mol%, far exceeding the equilibrium solubility limit of less than 1 mol%. On the other hand, with the introduction of Sn doping, the hematite crystallite size decreases and many twin boundaries form in the film, which may contribute to the low photocurrent observed in these films. Density functional theory calculations with a Hubbard U term show that Sn doping has multiple effects on the hematite properties. With increasing Sn4+ content, the Fe2+ concentration increases, leading to a reduction of the band gap and finally to a metallic state. This goes hand in hand with an increase of the lattice constant.

Sign in / Sign up

Export Citation Format

Share Document