Reactivity of selectively terminated single crystal silicon surfaces

Abstract

As the cornerstone of multiple practical applications, silicon single crystal surfaces have attracted the interest of scientific and engineering communities for several decades. The most recent advances employ the surfaces precovered with a specific functionality to extend into the realm of organic and metal-organic films with well-defined interfaces, to protect the surfaces from oxidation and other contaminations, and to build the components of present and future molecular electronics and sensing devices. This critical review will focus on the reactivity of the selectively terminated Si(100) and Si(111) surfaces. The hydrogen and halogen-terminated surfaces are the most widely used and most heavily reviewed previously, thus only a brief summary will be given here with the emphasis of the most recent thermal approaches to functionalization of hydrogen-terminated silicon. The silicon surfaces precovered with NH(x) functionality are emerging as a very likely candidate both for the production of sharp interfaces and for coadsorption, co-assembly, and potential molecular templating of patterns on single crystalline surfaces. A brief overview of recent advances in achieving control over the hydroxyl-termination of silicon will be given. Some future directions for further development of chemistry, reactivity, and assembly on these surfaces, as well as potential applications, are highlighted in the last section (152 references).

Role of the Deposition Precursor Molecules in Defining Oxidation State of Deposited Copper in Surface Reduction Reactions on H-Terminated Si(111) Surface

“…Since in both cases surface termination is the only source of hydrogen that can reduce the oxidation state of copper and form the corresponding product diketone, the overall deposition reaction is expected to proceed only until surface hydrogen is consumed and then to stop in a self-limiting fashion. Similar processes have been reported on differently functionalized silicon surfaces 28,30,50 and on other semiconductors. 29 The Cu(II) precursors will be further compared to Cu(hfac)VTMS whose reactions with the H–Si(111) have been studied in detail spectroscopically earlier.…”

Stability, local structure and electronic properties of borane radicals on the Si(1 0 0) 2 × 1:H surface: A first-principles study

“…However, currently there is still a lack of knowledge about boron/borane radicals/clusters on Si surfaces, which play a crucial role in the PureB preparation process at the initial stage. Here we present our first-principles study of the BH n (n=0 to 3) radicals on H-terminated reconstructed Si(001) 2×1 surfaces which have high stability at elevated temperature [19]. Furthermore the silicon wafers with the Si(001) 2×1…”

“…In this aspect, theoretical approaches, especially parameter-free first-principles methods are helpful. First-principles approaches have been used successfully to study clean Si surfaces, such as Si(111) reconstructed 6 √7a 0 ×√7a 0 clean surfaces and Si(100) reconstructed 2a 0 × 1a 0 surfaces (a 0 is the lattice parameter of bulk Si) [17][18][19], H-terminated Si surfaces [19], and B in Si [20][21][22] as well as B on Si surfaces [22][23][24][25]. Recently, Shayeganfar and Rochefort investigated electronic properties of a boron-doped Si(111) surfaces by self-assembling trimeric acid [24].…”

“…It is reconstructed into a 2×1 domain in which each surface Si has three neighbors [19]. Under a hydrogen atmosphere, H-passivation restores Si to tetragonal coordination with three Si neighbors below and one H on top ( Figure 1a) [19].…”

Competing reactions during metalorganic deposition: Ligand-exchange versus direct reaction with the substrate surface

“…In principle, the DFT simulations in both cases must include the surface of a material that is broadly used in practical applications and at the same time has been robustly simulated computationally. 47,50,58,59 (See supplementary material, Sec. In particular, a hydroxylated (OH-terminated) Si(100) surface has been employed in the past to simulate the ALD growth of metal oxides with water as one of the precursors, [43][44][45][53][54][55][56][57] and undesired reac-tions between metalorganics and the bare Si(100) surface have been investigated previously.…”