Related papers: A model for atomic precision p-type doping with di…
Stochastic incorporation kinetics can be a limiting factor in the scalability of semiconductor fabrication technologies using atomic-precision techniques. While these technologies have recently been extended from donors to acceptors, the…
Hydrogen resist lithography using the tip of a scanning tunneling microscope (STM) is employed for patterning p-type nanostructures in silicon. For this, the carrier density and mobility of boron $\delta$-layers, fabricated by gas-phase…
Doping of Si using the scanning probe hydrogen depassivation lithography technique has been shown to enable placing and positioning small numbers of P atoms with nanometer accuracy. Several groups have now used this capability to build…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
With the best overall electronic and thermal properties, single crystal diamond (SCD) is the extreme wide bandgap material that is expected to revolutionize power electronics and radio-frequency electronics in the future. However, turning…
This study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-doped derivatives. Using the PB86/def2-SVP level of theory…
Atomically precise dopant arrays in Si are being pursued for solid-state quantum computing applications. We propose a guided self-assembly process to produce atomically precise arrays of single dopant atoms in lieu of lithographic…
Boron (B) has the potential for generating an intermediate band in cubic silicon carbide (3C-SiC), turning this material into a highly efficient absorber for single-junction solar cells. The formation of a delocalized band demands high…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
BCl$_3$ is a promising candidate for atomic-precision acceptor doping in Si, but optimizing the electrical properties of structures created with this technique requires a detailed understanding of adsorption and dissociation pathways for…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
Bi$_2$Se$_3$ is one of the most promising topological insulators, but it suffers from intrinsic n-doping due to Se-vacancies, which shifts the Fermi level into the bulk conduction band, leading to topologically trivial carriers. Recently it…
With the best overall electronic and thermal properties, single-crystal diamond (SCD) is the extreme wide bandgap material that is expected to revolutionize power electronics and radio-frequency electronics in the future. However, turning…
Hydrogenated amorphous silicon is well known for its various alloys and wide ranging opto-electronic properties. Hydrogenated silicon sub-oxide (aSiO:H) is one of them. The effect of boron doping on optoelectronic properties of the aSiO:H…
Aluminum borohydride (Al(BH$_4$)$_3$) is an example of a promising hydrogen storage material with exceptional hydrogen densities by weight and volume and a low hydrogen desorption temperature. But, unfortunately, its production of diborane…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…