A model for atomic precision p-type doping with diborane on Si(100)-2$\times$1

• URL: http://arxiv.org/abs/2010.00129v1
• Date: Wed, 30 Sep 2020 22:22:04 GMT
• Title: A model for atomic precision p-type doping with diborane on Si(100)-2$\times$1
• Authors: Quinn Campbell, Jeffrey A. Ivie, Ezra Bussmann, Scott W. Schmucker, Andrew D. Baczewki, Shashank Misra
• Abstract summary: We calculate the reaction pathway for diborane dissociating into a species that will incorporate as electrically active substitutional boron after adsorbing onto the Si(100)-2$times$1 surface. Our results suggest that the dimer nature of diborane inherently limits its doping density as an acceptor precursor. This suggests that while diborane works as an atomic precision acceptor precursor, other non-dimerized acceptor precursors may lead to higher incorporation rates at lower temperatures.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Diborane (B$_2$H$_6$) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated [T. {\v{S}}kere{\v{n}}, \textit{et al.,} Nature Electronics (2020)]. We use density functional theory (DFT) calculations to determine the reaction pathway for diborane dissociating into a species that will incorporate as electrically active substitutional boron after adsorbing onto the Si(100)-2$\times$1 surface. Our calculations indicate that diborane must overcome an energy barrier to adsorb, explaining the experimentally observed low sticking coefficient ($< 10^{-4}$ at room temperature) and suggesting that heating can be used to increase the adsorption rate. Upon sticking, diborane has an $\sim 50\%$ chance of splitting into two BH$_3$ fragments versus merely losing hydrogen to form a dimer such as B$_2$H$_4$. As boron dimers are likely electrically inactive, whether this latter reaction occurs is shown to be predictive of the incorporation rate. The dissociation process proceeds with significant energy barriers, necessitating the use of high temperatures for incorporation. Using the barriers calculated from DFT, we parameterize a Kinetic Monte Carlo model that predicts the incorporation statistics of boron as a function of the initial depassivation geometry, dose, and anneal temperature. Our results suggest that the dimer nature of diborane inherently limits its doping density as an acceptor precursor, and furthermore that heating the boron dimers to split before exposure to silicon can lead to poor selectivity on hydrogen and halogen resists. This suggests that while diborane works as an atomic precision acceptor precursor, other non-dimerized acceptor precursors may lead to higher incorporation rates at lower temperatures.

Related papers

• Boltzmann-Aligned Inverse Folding Model as a Predictor of Mutational Effects on Protein-Protein Interactions [48.58317905849438]
  Predicting the change in binding free energy ($Delta Delta G$) is crucial for understanding and modulating protein-protein interactions. We propose the Boltzmann Alignment technique to transfer knowledge from pre-trained inverse folding models to $Delta Delta G$ prediction.
  arXiv  Detail & Related papers  (2024-10-12T14:13:42Z)
• Improved constraints on exotic interactions between electron and proton in hydrogen [0.0]
  Atomic spectroscopy can be used to search for new bosons that carry exotic forces between elementary fermions. A comparison of a recent precise measurement of the hyperfine splitting of the 2S$_1/2$ electronic levels of hydrogen and up-to-date bound-state quantum electrodynamics theory yields improved constraints.
  arXiv  Detail & Related papers  (2024-08-20T17:03:33Z)
• Analytical Correlation in the H$_{2}$ Molecule from the Independent Atom Ansatz [49.1574468325115]
  The total energy functional correctly dissociates the H-H bond and yields absolute errors of 0.002 $rA$, 0.19 eV, and 13 cm-1$ relative to experiment at the tight binding computational cost. The chemical bond formation is attributed to the Heitler-London resonance of quasi-orthogonal atomic states with no contributions from kinetic energy or charge accumulation in the bond.
  arXiv  Detail & Related papers  (2024-05-20T21:21:42Z)
• Unified understanding of the breakdown of thermal mixing dynamic nuclear polarization: the role of temperature and radical concentration [0.0]
  We reveal an interplay between temperature and radical concentration necessary to establish thermal mixing (TM) as an efficient dynamic nuclear polarization (DNP) mechanism. We conducted DNP experiments by hyperpolarizing widely used DNP samples, i.e., sodium pyruvate-1-$13$C in water/glycerol mixtures. We identify two mechanisms for the breakdown of TM: (i) Anderson type of quantum localization for low radical concentration, or (ii) quantum Zeno localization occurring at high temperature.
  arXiv  Detail & Related papers  (2024-01-16T10:49:06Z)
• Data-Driven Modeling of an Unsaturated Bentonite Buffer Model Test Under High Temperatures Using an Enhanced Axisymmetric Reproducing Kernel Particle Method [5.160473221022088]
  In deep geological repositories for high level nuclear waste, bentonite buffers can capture temperatures higher than 100 degC. In this work, a deep neural network (DNN)-based soil-water retention curve (SWRC) of bentonite is introduced and integrated into a Reproducing Kernel Particle Method (RKPM) for conducting THM simulations of the buffer. For effective modeling of the tank-scale test, new axisymmetric Reproducing Kernel basis functions enriched with singular Dirichlet enforcement representing heater placement and an effective convective heat transfer coefficient.
  arXiv  Detail & Related papers  (2023-09-24T01:22:23Z)
• Improved placement precision of implanted donor spin qubits in silicon using molecule ions [35.74051757910664]
  We show that the precision of the fabrication method can be boosted by implanting molecule ions instead of single atoms. Molecule ions show great promise for producing high-precision deterministically-implanted arrays of long-lived donor spin qubits.
  arXiv  Detail & Related papers  (2023-08-08T08:13:55Z)
• Impact of the ligand deformation on the $\mathcal{P}$,$\mathcal{T}$-violation effects in the YbOH molecule [77.34726150561087]
  The ytterbium monohydroxide is a promising molecule for a new physics searches. We have calculated the value of $l$-doubling for the YbOH molecule with approximation of fixed O-H bond length.
  arXiv  Detail & Related papers  (2022-08-15T08:16:19Z)
• Understanding Anharmonic Effects on Hydrogen Desorption Characteristics of Mg$_n$H$_{2n}$ Nanoclusters by ab initio trained Deep Neural Network [0.0]
  Magnesium hydride (MgH$$) has been widely studied for effective hydrogen storage. But its bulk desorption temperature (553 K) is deemed too high for practical applications. Besides doping, a strategy to decrease such reaction energy for releasing hydrogen is the use of MgH$$-based nanoparticles (NPs)
  arXiv  Detail & Related papers  (2021-11-27T18:33:58Z)
• Rovibrational structure of the Ytterbium monohydroxide molecule and the $\mathcal{P}$,$\mathcal{T}$-violation searches [68.8204255655161]
  The energy gap between levels of opposite parity, $l$-doubling, is of a great interest. The influence of the bending and stretching modes on the sensitivities to the $mathcalP$,$mathcalT$-violation requires a thorough investigation.
  arXiv  Detail & Related papers  (2021-08-25T20:12:31Z)
• Algorithmic Ground-state Cooling of Weakly-Coupled Oscillators using Quantum Logic [52.77024349608834]
  We introduce a novel algorithmic cooling protocol for transferring phonons from poorly- to efficiently-cooled modes. We demonstrate it experimentally by simultaneously bringing two motional modes of a Be$+$-Ar$13+$ mixed Coulomb crystal close to their zero-point energies. We reach the lowest temperature reported for a highly charged ion, with a residual temperature of only $Tlesssim200mathrmmu K$ in each of the two modes.
  arXiv  Detail & Related papers  (2021-02-24T17:46:15Z)
• $\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH molecule in the excited vibrational state [77.34726150561087]
  Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. We obtain the rovibrational wave functions of RaOH in the ground electronic state and excited vibrational state using the close-coupled equations derived from the adiabatic Hamiltonian.
  arXiv  Detail & Related papers  (2020-12-15T17:08:33Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.