Room temperature donor incorporation for quantum devices: arsine on germanium

We present further computational results relevant to the adsorption of arsine (AsH3) on the Ge(001) surface to complement the main text of our manuscript. 1 ar X iv :2 20 3. 08 76 9v 1 [ co nd -m at .m tr lsc i] 1 6 M ar 2 02 2 Supplementary Figure S1a shows a perspective model of the Ge21H20 cluster used in our calculations. Details of our computational methodology can be found in the main text. We have calculated a wide range of structures for the adsorption of arsine (AsH3) on the germanium (001) surface. Supplementary Figure S1b highlights various adsorption structures; adsorption structures a1, b1, e1, and f1 are the most stable structures we find within the classes of AsH3, AsH2 + H, AsH + 2H, and As + 3H, respectively. Supplementary Figures S1c-f show top view schematics for each of the structures discussed in the main text. Supplementary Figure S1. a, Perspective view of the Ge21H20 cluster used in our calculations. In this illustration an arsine (AsH3) molecule is shown in an AsH2 + H dissociative bonding configuration on a single dimer. b, Top view models of AsH3 in various states of dissociation AsHx + (3 − x)H. c, Structures h1, h2, h2∗, and h3, which all involved surface incorporated arsenic atom forming a hydrogen-terminated As-Ge-H heterodimer and two hemihydride dimers. d, Structure g1, equivalent to structure h1 with a captured germanium monomer in an end-bridge configuration. e, Structures m1 and m2 that consist of a hydrogen-terminated As-Ge-H heterodimer and a monohydride dimer. f, B-site germanium ad-dimer.