Hydrogen adsorption on β-Ga2O3(100) surface containing oxygen vacancies

The structure of low-index surfaces of β-Ga2O3

“…Another possibility is that the ð1 0 1Þ surface, which has equal concentrations of unsaturated Ga(I) and Ga(II), might be favored for b-Ga 2 O 3 in the form of small particles as it is for nanoribbons grown in the [0 1 0] direction. A further possibility is that, for example, the polar (1 0 0) surface termination consisting of a layer of unsaturated Ga(I) and Ga(II) sites [32] might be stabilized on powder surfaces by the formation of charge-compensating defects [48]. …”

“…1). Gonzalez et al [32], in their study of H adsorption, in fact used this polar Ga-terminated surface as model for a surface with O vacancies. In the absence of charge-compensating adsorbates or defects [47,48] this type of structure would not be expected to yield a finite surface energy.…”

“…Experimental studies of the growth and ordering of well-characterized b-Ga 2 O 3 films have been reported by Franchy and co-workers [24][25][26][27][28][29][30] for thin films formed by oxidation of the surfaces of the crystalline bimetallic compound CoGa. The only theoretical studies of b-Ga 2 O 3 surfaces of which we are aware are those of Kohl et al [31] and Gonzalez et al [32] (discussed below) which employed semi-empirical cluster treatments to examine the adsorption of CH 4 and H, respectively, on (1 0 0) surfaces. In the present work, ab initio calculations will be done to study the structure and charge distribution of low-index surface planes of b-Ga 2 O 3 since, as is already known [33], the Ga 2 O 3 surface structure can have a pronounced effect on reactivity.…”

Chemical Deposition of Rodlike GaOOH and β-Ga[sub 2]O[sub 3] Films Using Simple Aqueous Solutions

“…In ␤-Ga 2 O 3 , double chains of edge-sharing Ga 3+ O 6 octahedron run along the b-axis. 21 Figure 6 shows FESEM images of the films heated at 600 and 800°C. A comparison with the image shown in Fig.…”

ADSORPTION OF HYDROGEN ON β-Ga2O3(100): A THEORETICAL STUDY

“…12 Small clusters of gallium oxide can be taken as a prototype to understand the physics and chemistry of the surfaces and nanostructures. 13,14 Through the calculations of the extended Hückel method, together with the measurements of the EPR and electron nuclear double resonance, Binet et al concluded that the electrical anisotropy should come from the anisotropy distribution along the octahedral chains of the structure. 15 Based on semi-empirical quantum-chemical calculations, Hajnal et al also concluded that the optical and electrical anisotropies are attributed to the anisotropy of the electronic structure of the perfect lattice.…”