Quantum Transport in Gated Dangling-Bond Atomic Wires.

A single line of dangling bonds (DBs) on Si(100)-2 × 1:H surface forms a perfect metallic atomic-wire. In this work, we investigate quantum transport properties of such dangling bond wires (DBWs) by a state-of-the-art first-principles technique. It is found that the conductance of the DBW can be gated by electrostatic potential and orbital overlap due to only a single DB center (DBC) within a distance of ∼16 Å from the DBW. The gating effect is more pronounced for two DBCs and especially, when these two DB "gates" are within ∼3.9 Å from each other. These effective length scales are in excellent agreement with those measured in scanning tunnelling microscope experiments. By analyzing transmission spectrum and density of states of DBC-DBW systems, with or without subsurface doping, for different length of the DBW, distance between DBCs and the DBW, and distance between DB gates, we conclude that charge transport in a DBW can be regulated to have both an on-state and an off-state using only one or two DBs.

[1]  Hong Guo,et al.  Low bias short channel impurity mobility in graphene from first principles , 2012 .

[2]  A. Rockett,et al.  Scanning tunneling spectroscopy and density functional calculation of silicon dangling bonds on the Si(100)-2 × 1:H surface , 2013 .

[3]  C. Joachim,et al.  Calculation of the conductance of a finite atomic line of sulfur vacancies created on a molybdenum disulfide surface , 2008 .

[4]  F. Zahid,et al.  Electronic structure of III-V zinc-blende semiconductors from first principles , 2013, 1303.7419.

[5]  Fujio Izumi,et al.  VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data , 2011 .

[6]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[7]  J. Mutus,et al.  Controlled coupling and occupation of silicon atomic quantum dots at room temperature. , 2008, Physical review letters.

[8]  S. R. Schofield,et al.  Quantum engineering at the silicon surface using dangling bonds , 2013, Nature Communications.

[9]  L. Oberbeck,et al.  Scanning tunneling microscope based fabrication of nano- and atomic scale dopant devices in silicon: The crucial step of hydrogen removal , 2007 .

[10]  Edwin C. Kan,et al.  Electrical transport in a two-dimensional electron and hole gas on a Si(001)-(2 X 1) surface , 2008 .

[11]  Hong Guo,et al.  First principles modeling of disorder scattering in graphene , 2013 .

[12]  Hassan Raza.  Theoretical study of isolated dangling bonds, dangling bond wires, and dangling bond clusters on a H : Si ( 001 ) − ( 2 × 1 ) surface , 2007 .

[13]  John R. Tucker,et al.  Nanoscale patterning and oxidation of H‐passivated Si(100)‐2×1 surfaces with an ultrahigh vacuum scanning tunneling microscope , 1994 .

[14]  B. Sanders,et al.  Characterizing the rate and coherence of single-electron tunneling between two dangling bonds on the surface of silicon , 2013, 1305.6359.

[15]  C. Joachim,et al.  Energetics and stability of dangling-bond silicon wires on H passivated Si(100) , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[16]  Jian Wang,et al.  Ab initio modeling of quantum transport properties of molecular electronic devices , 2001 .

[17]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[18]  Hong Guo,et al.  Theoretical impurity-limited carrier mobility of monolayer black phosphorus , 2016 .

[19]  Electrical detection of coherent 31P spin quantum states , 2006, quant-ph/0607178.

[20]  Gérald Dujardin,et al.  Atomic wire fabrication by STM induced hydrogen desorption , 2003 .

[21]  G. P. Srivastava,et al.  Theoretical study of dangling-bond wires on the H-terminated Si surface , 2003 .

[22]  A. Becke,et al.  A simple effective potential for exchange. , 2006, The Journal of chemical physics.

[23]  S. Heike,et al.  Jahn-Teller Distortion in Dangling-Bond Linear Chains Fabricated on a Hydrogen-Terminated Si(100)-2 3 1 Surface , 1999 .

[24]  Mikaël Kepenekian,et al.  Surface-state engineering for interconnects on H-passivated Si(100). , 2013, Nano letters.

[25]  Quantum transport theory with nonequilibrium coherent potentials , 2013, 1305.2515.

[26]  R. Hamers.  Characterization of localized atomic surface defects by tunneling microscopy and spectroscopy , 1988 .

[27]  Y. Wada,et al.  Scanning Tunneling Spectroscopy of Dangling-Bond Wires Fabricated on the Si(100)–2×1–H Surface , 1997 .

[29]  Patrick M. Lenahan,et al.  Density of states of Pb1 Si/SiO2 interface trap centers , 2002 .

[30]  C. Delerue,et al.  Probing the Carrier Capture Rate of a Single Quantum Level , 2008, Science.

[31]  T. L. Yap,et al.  Electronic characterization of a single dangling bond on n- and p-type Si(001)-(2 × 1):H , 2016 .

[32]  J. Pitters,et al.  Theory of nonequilibrium single-electron dynamics in STM imaging of dangling bonds on a hydrogenated silicon surface , 2011, 1105.2332.

[33]  C. Joachim,et al.  Conductance of a finite missing hydrogen atomic line on Si(001)-(2×1)- H , 1999 .

[34]  Electron transport through dangling-bond silicon wires on H-passivated Si(100). , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[35]  Single-electron dynamics of an atomic silicon quantum dot on the H-Si(100)-(2×1) surface. , 2013, Physical review letters.

[36]  Barry C. Sanders,et al.  Dangling-bond charge qubit on a silicon surface , 2009, 0910.1797.

[37]  Hong Guo,et al.  Oxygen-vacancy-induced diffusive scattering in Fe/MgO/Fe magnetic tunnel junctions. , 2010, Physical review letters.

[38]  Watanabe,et al.  Theoretical study of atomic and electronic structures of atomic wires on an H-terminated Si(100)2 x 1 surface. , 1996, Physical review. B, Condensed matter.

[39]  Hong Guo,et al.  Disorder scattering in magnetic tunnel junctions: theory of nonequilibrium vertex correction. , 2008, Physical review letters.

[40]  Robert A. Wolkow,et al.  Field regulation of single-molecule conductivity by a charged surface atom , 2005, Nature.