Enhanced multiple exciton generation in amorphous silicon nanowires and films

ABSTRACT

Multiple exciton generation (MEG) in nanometer-sized hydrogen-passivated silicon nanowires (NWs), and quasi two-dimensional nanofilms depends strongly on the degree of the core structural disorder as shown by the perturbative many-body quantum mechanics calculations based on the density functional theory simulations. Working to the second order in the electron–photon coupling and in the screened Coulomb interaction, we calculate quantum efficiency (QE), the average number of excitons created by a single absorbed photon, in the Si₂₉H₃₆ quantum dots (QDs) with crystalline and amorphous core structures, simple cubic three-dimensional arrays constructed from these QDs, crystalline and amorphous NWs, and quasi two-dimensional silicon nanofilms, also both crystalline and amorphous. Efficient MEG with QE ranging from 1.3 up to 1.8 at the photon energy of about 3E_g, where E_g is the electronic gap, is predicted in these nanoparticles except for the crystalline NW and crystalline film where QE ? 1. MEG in the amorphous nanoparticles is enhanced by the electron localisation due to structural disorder. Combined with the lower gaps, the nanometer-sized amorphous silicon NWs and films are predicted to have effective carrier multiplication within the solar spectrum range.     

Surface passivation effects in silicon nanowires

We report first-principles simulation results for the electronic band structure of Si nanowires (SiNWs) aligned along the ?100? and ?110? directions with H, OH, and CH₃ substituents passivating the surfaces. The ?100? wires studied have {110} faces and square cross-sections with diameters up to 1.73 nm, while the ?110? wires have {111} faces and diamond cross-sections with diameters up to 1.46 nm. We found that passivation using OH or CH₃ groups reduced the band gaps compared to H-terminated ?100? SiNWs, and passivation using CH₃ groups produced systems with indirect gaps for all ?100? SiNWs studied. All band gaps were direct in the ?110? SiNWs independent of passivation. The near-gap orbitals are greatly affected by the different substituents. We also found that the carrier effective masses of ?100? SiNWs are sensitive to the diameter and passivation, while those of ?110? SiNWs are not.     

Laser doping: bipolar structures in silicon

Ultra-violet laser doping of silicon with boron and phosphorus, formed by the dissociation of trimethyl boron and phosphorus trichloride, has been achieved with sufficient control over concentration and depth to yield npn bipolar structures.     

Ultra-violet laser doping of silicon

In situ generation of boron from triethyl boron has been used in the ultra-violet laser doping of silicon, over a range of dopant concentrations. The quality of the doped material has been investigated using Auger electron analysis and electrical probes, and indicates that high activated dopant concentrations are readily achieved, although the purity of the material is degraded by unwanted alkyl derivatives.     

Computing Raman and infrared wavenumbers of nanostructures: application to silicon nanowires

The characterization of nanostructures with spectroscopic methods is a fundamental tool in nanoscience. For novel nanostructures, the interpretation of spectral features is a challenging task. To address this issue, we present the “Symmetry‐Filtered Molecular Dynamics (SFMD)” method to calculate Raman and infrared wavenumbers from molecular dynamics (MD) simulations, employing only the symmetry of the atomic structure. Explicit and expensive calculations of the electric polarizability or the dipole moment are not required. Therefore, our method can be easily used with any standard MD software. On the basis of the density functional tight‐binding method for the MD simulations, we apply our method to bulk silicon and small‐diameter hydrogen‐passivated silicon nanowires. For bulk silicon, we study the wavenumber shift of the Raman peak with temperature and obtain results that are in good agreement with experiments. We further show that thermal lattice expansion is a minor effect (22%) and that temperature‐driven anharmonic effects (78%) are the main contributions to that wavenumber shift. By analyzing the bond lengths of different silicon nanowires, we found that surface stress manifests as a 0.37% shortening of bonds only in the outermost silicon layer. We further analyzed the diameter‐dependent wavenumber shift of a Raman peak in silicon nanowires. We found that the main contribution to the wavenumber shift comes from the phonon confinement effect and surface stress leads to an additional shift of 9–22%. Our results indicate that our method is able to produce quantitative results that can be compared with experiments. We propose our method to be used for the understanding of Raman and infrared spectra of novel bulk and nanostructures. Copyright © 2012 John Wiley & Sons, Ltd.     

Exploration the p-type doping mechanism of GaAs nanowires from first-principles study

Using first-principle calculations, we present a systematic investigation upon the influence of p-type doping on the structural and electronic properties of H-passivated GaAs nanowires with wurtzite structure. The GaAs nanowire models of different doping types, different doping elements, different doping positions and different doping concentrations are established. The calculated formation energies show that Zn element becomes more competitive or even slightly favored in realizing p-type doping compared to Be element. For an individual Zn incorporation model, Zn atom tends to substitute the subsurface Ga atom. As increasing Zn doping concentration, the p-type doping process becomes more and more difficult. Besides, both interstitial and substitutional doping lead to the distortion of atomic structure near impurity atoms and cause the ionicity of GaAs nanowires enhanced. The p-type doped GaAs nanowires models are all direct band gap semiconductors. After substitutional doping, the total density of state curves shift toward higher energy sides and the Fermi level entering valence bands. Our calculations provide a significant reference for the preparation of p-type doping GaAs nanowire, which has a promising potential application in the field of photocathodes.     

Electronic transport properties of silicon chains sandwiched between graphene electrodes: first-principles study

The effects of orientation and silicon chain length on the electronic transport properties for linear silicon chains sandwiched between two graphene electrodes are investigated by using non-equilibrium Green’s functions combined with density functional theory. Our results demonstrate that the conductance of single silicon chains can hardly be affected by its orientation, as there is negligible difference between the conductance of tilted and un-tilted chains, and the conductance is impacted greatly by the length of chains, i.e. the transmission coefficient is doubled for double chains. The equilibrium conductance of single silicon chains shows even-odd oscillating behavior, and its tendency decreases with the increase of the chain length. The non-equilibrium electronic transport properties for all types of chains are also calculated, and all current–voltage curves of silicon chains show a linear character. The frontier molecular orbitals, the total and projected density of states are used to analyse the electronic transport properties for all types of chains.     

Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TMSc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N₂ and O₂ molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.     

Thermal stability of silicon nanowires: atomistic simulation study

Using the Stillinger--Weber (SW) potential model, we investigate the thermal stability of pristine silicon nanowires based on classical molecular dynamics (MD) simulations. We explore the structural evolutions and the Lindemann indices of silicon nanowires at different temperatures in order to unveil atomic-level melting behaviour of silicon nanowires. The simulation results show that silicon nanowires with surface reconstructions have higher thermal stability than those without surface reconstructions, and that silicon nanowires with perpendicular dimmer rows on the two (100) surfaces have somewhat higher thermal stability than nanowires with parallel dimmer rows on the two (100) surfaces. Furthermore, the melting temperature of silicon nanowires increases as their diameter increases and reaches a saturation value close to the melting temperature of bulk silicon. The value of the Lindemann index for melting silicon nanowires is 0.037.     

Realization of conformal doping on multicrystalline silicon solar cells and black silicon solar cells by plasma immersion ion implantation

Emitted multi-crystalline silicon and black silicon solar cells are conformal doped by ion implantation using the plasma immersion ion implantation （PⅢ） technique. The non-uniformity of emitter doping is lower than 5 %. The secondary ion mass spectrometer profile indicates that the PⅢ technique obtained 100-rim shallow emitter and the emitter depth could be impelled by furnace annealing to 220 nm and 330 nm at 850 ℃ with one and two hours, respectively. Furnace annealing at 850 ℃ could effectively electrically activate the dopants in the silicon. The efficiency of the black silicon solar cell is 14.84% higher than that of the mc-silicon solar cell due to more incident light being absorbed.     

Impurity doping into Mg2Sn: A first-principles study

We studied the formation energy and atomic structure of impurities in Mg₂Sn using first-principles plane-wave total energy calculations. Twenty elements, namely H, Li, Na, K, Rb, Sc, Y, La, Cu, Ag, Au, B, Al, Ga, In, N, P, As, Sb, and Bi, were selected as the impurity species. We considered structural relaxation of the atoms within the second nearest neighbors of the impurity atom in the 48-atom supercell. The results of the formation energy calculations suggested that Sc, Y, La, P, As, Sb, and Bi are good n-type dopants whereas Li and Na are good p-type dopants. The electrical properties of Li-, Na-, and Ga-doped Mg₂Sn and La-doped Mg₂(Si, Sn) composites reported previously can be explained by the low formation energies of Li, Na, Ga, and La in Mg₂Sn.     

Multi-photon-pumped stimulated emission from ZnO nanowires: A time-resolved study

In this work, we study temporal evolution of multi-photon-pumped stimulated emission from ZnO nanowires. In addition to second harmonic generation, ultraviolet stimulated emission is observed in ZnO nanowires under femtosecond pulse excitation at 800 nm. Sharp emission peaks appear when excitation flux reaches a threshold of 80 mJ/cm², which can be interpreted as lasing action in self-formed nanowire microcavities. Temporal evolution of the emission captured by Kerr shutter technique shows strong excitation-power dependence. The dynamic trace of stimulated emission exhibits a fast decay with a lifetime about 4.5 ps at intermediate excitation (∼100 mJ/cm²) and a lifetime about 2 ps at high excitation (>160 mJ/cm²). The difference in the lifetime can be attributed to different gain mechanisms related to excitonic interaction and electron-hole plasma, respectively.     

Effect of emitter layer doping concentration on the performance of a silicon thin film heterojunction solar cell

A novel type of n/i/i/p heterojunction solar cell with a-Si:H(15nm)/a-Si:H(10nm)/ epitaxial c-Si(47μm)/epitaxial c-Si(3μm) structure is fabricated by using the layer transfer technique, and the emitter layer is deposited by hot wire chemical vapour deposition. The effect of the doping concentration of the emitter layer S d (Sd =PH3 /(PH3 +SiH4 +H2 )) on the performance of the solar cell is studied by means of current density-voltage and external quantum efficiency. The results show that the conversion efficiency of the solar cell first increases to a maximum value and then decreases with S d increasing from 0.1% to 0.4%. The best performance of the solar cell is obtained at S d = 0.2% with an open circuit voltage of 534 mV, a short circuit current density of 23.35mA/cm2 , a fill factor of 63.3%, and a conversion efficiency of 7.9%.     

Vacancies effect on the mechanical properties in B2 FeAl intermetallic by the first-principles study

ABSTRACT

The geometric structures, electronic and mechanical properties of the high vacancy concentration intermetallic FeAl (experimental value: 3.3 at.% at 1451?K) were investigated by first-principles calculations based on density functional theory. The FeAl structures of different vacancy concentration with minimum energy were addressed, which shows that vacancies of iron (V_Fe) are more favourable and tend to gather together. For mechanical properties, both Young's modulus and elastic constants show an overall downward trend as vacancy concentration increases, but increase abnormally with the vacancy concentration ranging from 3.7 at.% to 5.6 at.%. All can be explained by the strength of Al–Fe bond, in other words, the Al–Fe interaction. Interestingly enough, intermetallic FeAl shows a transfer from the brittle manner to ductile manner, which also behaves as an important feature of FeAl in experiments. All the mechanical properties agree well with experimental data, indicating the reasonable vacancy model of FeAl intermetallic.     

Influence of pre-surface treatment on the morphology of silicon nanowires fabricated by metal-assisted etching

Herein we demonstrate an improved metal-assisted etching method to achieve highly dense and uniform silicon nanowire arrays. A pre-surface treatment was applied on a silicon wafer before the process of metal-assisted etching in silver nitrate and hydrogen fluoride solution. The treatment made silver ion continuously reduce on silver nuclei adherence on the silicon surface, leading to formation of dense silver nanoparticles. Silver nanoparticles acting as local redox centers cause the formation of dense silicon nanowire arrays. In contrast, an H-terminated silicon surface made silver ion reduce uniformly on the silicon surface to form silver flakes. The silicon nanowires fabricated with a pre-surface treatment reveals higher density than those fabricated without a pre-surface treatment. The volume fraction improves from 18 to 38%. This improvement reduces the solar-weighted reflectance to as low as 3.3% for silicon nanowires with a length of only 0.87 μm. In comparison, the silicon nanowires fabricated without a pre-surface treatment have to be as long as 1.812 μm to achieve the same reflectance.     

Influence of Boron doping on microcrystalline silicon growth

Microcrystalline silicon (μc-Si:H) thin films with and without boron doping are deposited using the radio-frequency plasma-enhanced chemical vapour deposition method. The surface roughness evolutions of the silicon thin films are investigated using ex situ spectroscopic ellipsometry and an atomic force microscope. It is shown that the growth exponent β and the roughness exponent α are about 0.369 and 0.95 for the undoped thin film, respectively. Whereas, for the boron-doped μc-Si:H thin film, β increases to 0.534 and α decreases to 0.46 due to the shadowing effect.     

First-principles study on the effect of high In doping on the conductivity of ZnO

Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states (DOS) and the band structures (BS) are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.