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Register a new userTransition metal impurities in Silicon: Computational search for a semiconductor qubit
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Semiconductors offer a promising platform for the physical implementation of qubits, demonstrated by the successes in quantum sensing, computing, and communication. The broad adoption of semiconductor qubits is presently hindered by limited scalability and/or very low operating temperatures. Learning from the NV$^{-}$ centers in diamond, whose optical properties enable high operating temperature, our goal is to find equivalent optically active point defect centers in crystalline silicon, which could be advantageous for their scalability and integration with classical devices. Motivated by the fact that transition metal impurities in silicon typically produce deep carrier trapping centers, we apply first-principles methods to investigate electronic and optical properties of these deep-level defects and subsequently examine their potential for Si-based qubits. We identify nine transition metal impurities that have optically allowed triplet-triplet transitions within the Si band gap, which could be considered candidates for a Si-based qubit. These results provide the first step toward Si-based qubits with higher operating temperatures and spin-photon interfaces for quantum communication.
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We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized TM2+ configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy eF close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with eF close to the valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.
Coherent dressing of a quantum two-level system provides access to a new quantum system with improved properties - a different and easily tuneable level splitting, faster control, and longer coherence times. In our work we investigate the properties of the dressed, donor-bound electron spin in silicon, and probe its potential for the use as quantum bit in scalable architectures. The two dressed spin-polariton levels constitute a quantum bit that can be coherently driven with an oscillating magnetic field, an oscillating electric field, by frequency modulating the driving field, or by a simple detuning pulse. We measure coherence times of $T_{2rho}^*=2.4$ ms and $T_{2rho}^{rm Hahn}=9$ ms, one order of magnitude longer than those of the undressed qubit. Furthermore, the use of the dressed states enables coherent coupling of the solid-state spins to electric fields and mechanical oscillations.
We observe an insulator-to-metal (I-M) transition in crystalline silicon doped with sulfur to non- equilibrium concentrations using ion implantation followed by pulsed laser melting and rapid resolidification. This I-M transition is due to a dopant known to produce only deep levels at equilibrium concentrations. Temperature-dependent conductivity and Hall effect measurements for temperatures T > 1.7 K both indicate that a transition from insulating to metallic conduction occurs at a sulfur concentration between 1.8 and 4.3 x 10^20 cm-3. Conduction in insulating samples is consistent with variable range hopping with a Coulomb gap. The capacity for deep states to effect metallic conduction by delocalization is the only known route to bulk intermediate band photovoltaics in silicon.
Very recently, a new type of two-dimensional layered material MoSi2N4 has been fabricated, which is semiconducting with weak interlayer interaction, high strength, and excellent stability. We systematically investigate theoretically the effect of vertical strain on the electronic structure of MA2Z4 (M=Ti/Cr/Mo, A=Si, Z=N/P) bilayers. Taking bilayer MoSi2N4 as an example, our first principle calculations show that its indirect band gap decreases monotonically as the vertical compressive strain increases. Under a critical strain around 22%, it undergoes a transition from semiconductor to metal. We attribute this to the opposite energy shift of states in different layers, which originates from the built-in electric field induced by the asymmetric charge transfer between two inner sublayers near the interface. Similar semiconductor to metal transitions are observed in other strained MA2Z4 bilayers, and the estimated critical pressures to realize such transitions are within the same order as semiconducting transition metal dichalcogenides. The semiconductor to metal transitions observed in the family of MA2Z4 bilayers present interesting possibilities for strain-induced engineering of their electronic properties.
First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double semi-vacancy sites, and large energies in the interstitial one. Going from Sc to Cu, the 3d-related energy levels in the bandgap move from the top of the bandgap toward the valence band in all three sites. Trends in electronic properties and transition energies of the impurities, in the substitutional or interstitial sites, are well described by a simple microscopic model considering the electronic occupation of the 3d-related levels. On the other hand, for the impurities in the double semi-vacancy site, there is a weak interaction between the divacancy- and the 3d-related orbitals, resulting in in vacancy- and 3d-related levels in the materials bandgap.
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