Band Structure Of Silicon Research Articles

Development and Creation of a New Class of Silicon-Based Varizone Structures Involving Zn and Se Atoms

A possibility of the formation of structures such as compounds of elements between chalcogenides and the transition group of metals in the crystal lattice of silicon is studied. This is an urgent problem in electronics. It is shown that, under certain technological conditions, a sufficient concentration of unit cells is formed, which leads to a change in the band structure of silicon itself, i.e. a micro- and nanoscale inclusion in silicon with a direct-gap structure is obtained. The possibilities of creating a fundamentally new class of photocells with an extended spectral sensitivity region, as well as light-emitting devices, light-emitting diodes and lasers based on them are shown.

All-Electron Plane-Wave Electronic Structure Calculations.

We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large energy cutoffs (up to 80 kRy in the examples shown). The method is applied to the computation of electronic properties of isolated atoms as well as the diamond and silicon crystals, MgO, solid argon, and a configuration of 64 water molecules extracted from a first-principles molecular dynamics simulation. The computed energies, band gaps, ionic forces, and stress tensors provide reference results for the validation of pseudopotentials and/or localized basis sets. A calculation of the all-electron band structure of diamond and silicon using the SCAN meta-GGA density functional allows for a validation of calculations based on pseudopotentials derived using the PBE exchange-correlation functional. In the case of (H2O)64, the computed ionic forces provide a reference from which the errors incurred in pseudopotential calculations and in localized Gaussian basis sets calculations can be estimated.

Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids.

We present an efficient implementation of the coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in the Gaussian basis at the coupled-cluster singles and doubles (CCSD) level. To enable CCGF calculations of realistic solids, we propose an active-space self-energy correction scheme by combining CCGF with the cheaper many-body perturbation theory (GW) and implement the model order reduction (MOR) frequency interpolation technique. We find that the active-space self-energy correction and MOR techniques significantly reduce the computational cost of CCGF while maintaining the high accuracy. We apply the developed CCGF approaches to compute spectral properties and band structure of silicon (Si) and zinc oxide (ZnO) crystals using triple-ζ Gaussian basis sets and medium-size k-point sampling and find good agreement with experimental measurements.

Equation-of-Motion Theory to Calculate Accurate Band Structures with a Quantum Computer.

Band structure is a cornerstone to understand the electronic properties of materials. Accurate band structure calculations using a high-level quantum chemistry theory can be computationally very expensive. It is promising to speed up such calculations with a quantum computer. In this study, we present a quantum algorithm for band structure calculations based on the equation-of-motion (EOM) theory. First, we introduce a new variational quantum eigensolver algorithm named ADAPT-C for ground-state quantum simulation of solids, where the wave function is built adaptively from a complete set of anti-Hermitian operators. Then, on top of the ADAPT-C ground state, quasiparticle energies and the band structure can be calculated using the EOM theory in a quantum-subspace-expansion style, where the projected excitation operators guarantee that the killer condition is satisfied. As a proof of principle, such an EOM-ADAPT-C protocol is used to calculate the band structures of silicon and diamond using a quantum computer simulator.

Probing the Variation of the Intervalley Tunnel Coupling in a Silicon Triple Quantum Dot

Electrons confined in silicon quantum dots exhibit orbital, spin, and valley degrees of freedom. The valley degree of freedom originates from the bulk bandstructure of silicon, which has six degenerate electronic minima. The degeneracy can be lifted in silicon quantum wells due to strain and electronic confinement, but the "valley splitting" of the two lowest lying valleys is known to be sensitive to atomic-scale disorder. Large valley splittings are desirable to have a well-defined spin qubit. In addition, an understanding of the inter-valley tunnel coupling that couples different valleys in adjacent quantum dots is extremely important, as the resulting gaps in the energy level diagram may affect the fidelity of charge and spin transfer protocols in silicon quantum dot arrays. Here we use microwave spectroscopy to probe spatial variations in the valley splitting, and the intra- and inter-valley tunnel couplings ($t_{ij}$ and $t'_{ij}$) that couple dots $i$ and $j$ in a triple quantum dot (TQD). We uncover large spatial variations in the ratio of inter-valley to intra-valley tunnel couplings $t_{12}'/t_{12}=0.90$ and $t_{23}'/t_{23}=0.56$. By tuning the interdot tunnel barrier we also show that $t'_{ij}$ scales linearly with $t_{ij}$, as expected from theory. The results indicate strong interactions between different valley states on neighboring dots, which we attribute to local inhomogeneities in the silicon quantum well.

Nevanlinna Analytical Continuation.

Simulations of finite temperature quantum systems provide imaginary frequency Green's functions that correspond one to one to experimentally measurable real-frequency spectral functions. However, due to the bad conditioning of the continuation transform from imaginary to real frequencies, established methods tend to either wash out spectral features at high frequencies or produce spectral functions with unphysical negative parts. Here, we show that explicitly respecting the analytic "Nevanlinna" structure of the Green's function leads to intrinsically positive and normalized spectral functions, and we present a continued fraction expansion that yields all possible functions consistent with the analytic structure. Application to synthetic trial data shows that sharp, smooth, and multipeak data is resolved accurately. Application to the band structure of silicon demonstrates that high energy features are resolved precisely. Continuations in a realistic correlated setup reveal additional features that were previously unresolved. By substantially increasing the resolution of real frequency calculations our work overcomes one of the main limitations of finite-temperature quantum simulations.

The effect of vacancy defects on the conductive properties of SiGe

Electronic band structures of defective silicon–germanium (SiGe) were described using ab initio calculations, and the influences of vacancy defects on the conductive properties of SiGe were studied. The analysis of formation energies of the defects indicates that a Si atom is easier to lose than a Ge one to form a single vacancy (SV) defect, and double vacancy (DV) defects might be more frequently found than two adjacent SV defects in SiGe. A vacancy could be formed more easily in Ge-rich than Si-rich SiGe. The band structures of SiGe compounds are affected conspicuously by defects, making most of the SixGe8−x compounds with SVs show a trend to become to p-type, and almost all of the SixGe8−x compounds with DVs turn to n-type. The p-type property might come from the vacancies with +2 charged state, and n-type property from the vacancies with −2 charged state.

Quantum computation of silicon electronic band structure.

Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers, even before the era of quantum computing fully arrives. Strong research efforts have been recently made to obtain minimal depth quantum circuits which could accurately represent chemical systems. Here, we show that unprecedented methods used in quantum chemistry, designed to simulate molecules on quantum processors, can be extended to calculate properties of periodic solids. In particular, we present minimal depth circuits implementing the variational quantum eigensolver algorithm and successfully use it to compute the band structure of silicon on a quantum machine for the first time. We are convinced that the presented quantum experiments performed on cloud-based platforms will stimulate more intense studies towards scalable electronic structure computation of advanced quantum materials.

Modulating the band structure and sub-bandgap absorption of Co-hyperdoped silicon by co-doping with shallow-level elements

Hyperdoped group-III elements can lower the Fermi energy in the band structures of Co-hyperdoped silicon. When the Co-to-X (X = B, Al, Ga) ratio is , the intermediate band (IB) in the bandgap includes the Fermi energy and is partially filled by electrons, which is in accordance with the requirement of an IB material. The hyperdoped X atoms can cause the blueshift of the sub-bandgap absorption of the compound compared with the material with no shallow-level elements, which is due to the enlargement of the electronic excitation energy of the Co,X-co-doped silicon.

Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited $s$-like states of ${A}_{1}$ symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

Physical Principles of Self-Consistent Simulation of the Generation of Interface States and the Transport of Hot Charge Carriers in Field-Effect Transistors Based on Metal–Oxide–Semiconductor Structures

A detailed simulation of degradation (caused by hot charge carriers) based on self-consistent consideration of the transport of charge carriers and the generation of defects at the SiO2/Si interface is carried out for the first time. The model is tested using degradation data obtained with decananometer n-type-channel field-effect transistors. It is shown that the mutual influence of the above aspects is significant and their independent simulation gives rise to considerable quantitative errors. In calculations of the energy distribution for charge carriers, the actual band structure of silicon and such mechanisms as impact ionization, scattering at an ionized impurity, and also electron–phonon and electron–electron interactions are taken into account. At the microscopic level, the generation of defects is considered as the superposition of single-particle and multiparticle mechanisms of breakage of the Si–H bond. A very important applied aspect of this study is the fact that our model makes it possible to reliably assess the operating lifetime of a transistor subjected to the effects of “hot” charge carriers.

STUDY ON BAND STRUCTURE OF NANOPOROUS SILICON THIN FILM

We investigate the energy band structure of nanoporous silicon thin film using first principles calculation based on density functional theory (DFT) with the generalized gradient approximation (GGA). The calculation results show that the band gaps of nanoporous silicon increase with increasing porosity, increase with decreasing the thickness of matrix layer, and almost independent of the thickness of pore layer. Moreover, the band structure of nanoporous silicon can be transformed from indirect to direct gap on thin films of (111) and (110) faces. It will be the guidance and reference for the fabrication of porous silicon optoelectronic devices.

Физические основы самосогласованного моделирования процессов генерации интерфейсных состояний и транспорта горячих носителей в транзисторах на базе структур металл-диэлектрик-кремний

AbstractA detailed simulation of degradation (caused by hot charge carriers) based on self-consistent consideration of the transport of charge carriers and the generation of defects at the SiO_2/Si interface is carried out for the first time. The model is tested using degradation data obtained with decananometer n -type-channel field-effect transistors. It is shown that the mutual influence of the above aspects is significant and their independent simulation gives rise to considerable quantitative errors. In calculations of the energy distribution for charge carriers, the actual band structure of silicon and such mechanisms as impact ionization, scattering at an ionized impurity, and also electron–phonon and electron–electron interactions are taken into account. At the microscopic level, the generation of defects is considered as the superposition of single-particle and multiparticle mechanisms of breakage of the Si–H bond. A very important applied aspect of this study is the fact that our model makes it possible to reliably assess the operating lifetime of a transistor subjected to the effects of “hot” charge carriers.

Silicon clathrates for photovoltaics predicted by a two-step crystal structure search

Silicon in a cubic diamond structure currently plays a significant role in the photovoltaic industry. However, the intrinsic band structures of crystalline silicon restrict its sunlight conversion efficiency. Recently, a clathrate-like Si-24 has been successfully synthesized, which has a quasi-direct bandgap and sheds light on silicon-based photovoltaics. Here, we proposed a two-step crystal structure search method based on first-principles calculations and explored silicon clathrate structures extensively. First, the guest-host compounds were searched at high pressure, and then, the porous guest-free silicon clathrates were obtained by removing the guest atoms. Using potassium as the guest atom, we identified four metastable silicon clathrate structures, and some of them have bandgaps close to the optimal range of the Shockley-Queisser limit and have a better absorption rate than the cubic diamond silicon. These silicon clathrates may have promising value in photovoltaic applications.

Effects of terminated atoms, porosity and drilling orientations on the band structure of porous silicon

We designed different models of nano porous silicon terminated by hydrogen or oxygen atoms, and analyzed their band gap structure and density of states by means of first-principles density functional theory calculation. For the hydrogen-atom-passivation porous silicon in the [100] direction, with the increase of porosity, the band gap increased. When the porosity is 64%, a direct band gap is obtained. The theoretical results were confirmed by our experiments. For the oxygen-atom-passivation porous silicon in the [100] direction, half-metallic behavior and ferromagnetism appear when the porosity is 64%, which is due to the Si 3p band affected by O 2p and H 1s orbitals. For the oxygen-atom-passivation porous silicon in the [110] direction, a direct band gap occurs when the porosity is 49%. Passivation atom, porosity and hollowed-out direction are key factors affecting the band gap structure and density of states of porous silicon. These results would have significant impacts on design of complex porous silicon structures for silicon band-gap engineering in the area of optoelectronics.

Doped Silicon Nanocrystal Plasmonics

Doped semiconductor nanocrystals represent an exciting new type of plasmonic material with optical resonances in the infrared. Unlike noble metal nanoparticles, the plasmon resonance can be tuned by altering the doping density. Recently, it has been shown that silicon nanocrystals can be doped using phosphorus and boron resulting in highly tunable infrared plasmon resonances. Due to the band structure of silicon, doping with phosphorus contributes light (transverse) and heavy (longitudinal) electrons, while boron contributes light and heavy holes and one would expect two distinct plasmon branches. Here we develop a classical hybridization theory and a full quantum mechanical TDLDA approach for two-component carrier plasmas and show that the interaction between the two plasmon branches results in strongly hybridized plasmon modes. The antibonding mode where the two components move in phase is bright and depends sensitively on the doping densities. The low energy bonding mode with opposite charge alignment ...

Band structure of silicon and germanium thin films based on first principles**Project supported by the National Natural Science Foundation of China (Grant Nos. 11264007 and 61465003).

In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory (DFT) with the generalized gradient approximation (GGA) are carried out to investigate the energy band gap structure on silicon (Si) and germanium (Ge) nanofilms. Simulation results show that the band gaps in Si (100) and Ge (111) nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and 7.25 nm respectively, but the band gaps of Si (111) and Ge (110) nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si (110) and Ge (100) nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si sandwich structure become the direct-gap structure in a certain area whether (111) or (100) surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.

Valley splitting of single-electron Si MOS quantum dots

Silicon-based metal-oxide-semiconductor quantum dots are prominent candidates for high-fidelity, manufacturable qubits. Due to silicon's band structure, additional low-energy states persist in these devices, presenting both challenges and opportunities. Although the physics governing these valley states has been the subject of intense study, quantitative agreement between experiment and theory remains elusive. Here, we present data from an experiment probing the valley states of quantum dot devices and develop a theory that is in quantitative agreement with both this and a recently reported experiment. Through sampling millions of realistic cases of interface roughness, our method provides evidence that the valley physics between the two samples is essentially the same.

First-principle calculations of effective mass of silicon crystal with vacancy defects

AbstractThe energy band structures and electron (hole) effective masses of perfect crystalline silicon and silicon with various vacancy defects are investigated by using the plane-wave pseudopotential method based on density functional theory. Our results show that the effect of monovacancy and divacancy on the energy band structure of crystalline silicon is primarily reflected in producing the gap states and the local states in valence band maximum. It also causes breaking the symmetry of energy bands resulting from the Jahn-Teller effect, while only producing the gap states for the crystalline silicon with hexavacancy ring. However, vacancy point defects could not essentially affect the effective masses that are derived from the native energy bands of crystalline silicon, except for the production of defect states. Simultaneously, the Jahn-Teller distortions only affect the gap states and the local states in valence band maximum, but do not change the symmetry of conduction band minimum and the nonlocal states in valence band maximum, thus the symmetry of the effective masses. In addition, we study the electron (hole) effective masses for the gap states and the local states in valence band maximum.

Dispersive readout of valley splittings in cavity-coupled silicon quantum dots

The bandstructure of bulk silicon has a six-fold valley degeneracy. Strain in the Si/SiGe quantum well system partially lifts the valley degeneracy, but the materials factors that set the splitting of the two lowest lying valleys are still under intense investigation. We propose a method for accurately determining the valley splitting in Si/SiGe double quantum dots embedded into a superconducting microwave resonator. We show that low lying valley states in the double quantum dot energy level spectrum lead to readily observable features in the cavity transmission. These features generate a "fingerprint" of the microscopic energy level structure of a semiconductor double quantum dot, providing useful information on valley splittings and intervalley coupling rates.