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Register a new userCharged States and Band-Gap Narrowing in Codoped ZnO Nanowires for Enhanced Photoelectrochemical Responses
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By means of first-principles calculations within the density functional theory, we study the structural and optical properties of codoped ZnO nanowires and compare them with those of the bulk and film. It is disclosed that the low negatively charged ground states of nitrogen related defects play a key role in the optical absorption spectrum tail that narrows the band-gap and enhances the photoelectrochemical response significantly. A strategy of uncompensated N, P and Ga codoping in ZnO nanowires is proposed to produce a red-shift of the optical absorption spectra further than the exclusive N doping and to get a proper formation energy with a high defect concentration and a suppressed recombination rate. In this way, the absorption of the visible light can be improved and the photocurrent can be raised. These observations are consistent with the existing experiments, which will be helpful to improve the photoelectrochemical responses for the wide-band-gap semiconductors especially in water splitting applications.
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High-doping induced Urbach tails and band gap narrowing play a significant role in determining the performance of tunneling devices and optoelectronic devices such as tunnel field-effect transistors (TFETs), Esaki diodes and light-emitting diodes. In this work, Urbach tails and band gap narrowing values are calculated explicitly for GaAs, InAs, GaSb and GaN as well as ultra-thin bodies and nanowires of the same. Electrons are solved in the non-equilibrium Greens function method in multi-band atomistic tight binding. Scattering on polar optical phonons and charged impurities is solved in the self-consistent Born approximation. The corresponding nonlocal scattering self-energies as well as their numerically efficient formulations are introduced for ultra-thin bodies and nanowires. Predicted Urbach band tails and conduction band gap narrowing agree well with experimental literature for a range of temperatures and doping concentrations. Polynomial fits of the Urbach tail and band gap narrowing as a function of doping are tabulated for quick reference.
Sub-gap states in semiconducting-superconducting nanowire hybrid devices are controversially discussed as potential topologically non-trivial quantum states. One source of ambiguity is the lack of an energetically and spatially well defined tunnel spectrometer. Here, we use quantum dots directly integrated into the nanowire during the growth process to perform tunnel spectroscopy of discrete sub-gap states in a long nanowire segment. In addition to sub-gap states with a standard magnetic field dependence, we find topologically trivial sub-gap states that are independent of the external magnetic field, i.e. that are pinned to a constant energy as a function of field. We explain this effect qualitatively and quantitatively by taking into account the strong spin-orbit interaction in the nanowire, which can lead to a decoupling of Andreev bound states from the field due to a spatial spin texture of the confined eigenstates.
We report on the passivation of surface defects of ZnO nanorods by surface layer deposition. ZnO nanorods and ZnS-ZnO hybrid nanostructures are grown on FTO coated glass substrate by chemical bath deposition method. XRD spectrum of ZnO nanorods shows the preferential growth along the c-axis. SEM analysis confirms the nearly aligned growth of the ZnO nanorods with a hexagonal shape. XPS measurements were performed to confirm the deposition of the surface layer and surface stoichiometry. Room temperature photoluminescence of ZnO nanorods showed two emission bands, viz. the band edge emission and the blue-green emission, with the latter being associated with the defect states arising from the surface of ZnO nanorods. The band edge emission is significantly increased as compared to blue-green emission after ZnS surface layer deposition on ZnO nanorods. The quenching of blue-green emission is explained in terms of reduced surface defects after ZnS deposition. Density functional theory (DFT) calculations are used to understand the mechanisms of defect passivation in ZnS-ZnO nanostructures and we show that the S atoms prefer the O site as compared with the Zn and interstitial sites
We present evidence that band gap narrowing at the heterointerface may be a major cause of the large open circuit voltage deficit of Cu$_2$ZnSnS$_4$/CdS solar cells. Band gap narrowing is caused by surface states that extend the Cu$_2$ZnSnS$_4$ valence band into the forbidden gap. Those surface states are consistently found in Cu$_2$ZnSnS$_4$, but not in Cu$_2$ZnSnSe$_4$, by first-principles calculations. They do not simply arise from defects at surfaces but are an intrinsic feature of Cu$_2$ZnSnS$_4$ surfaces. By including those states in a device model, the outcome of previously published temperature-dependent open circuit voltage measurements on Cu$_2$ZnSnS$_4$ solar cells can be reproduced quantitatively without necessarily assuming a cliff-like conduction band offset with the CdS buffer layer. Our first-principles calculations indicate that Zn-based alternative buffer layers are advantageous due to the ability of Zn to passivate those surface states. Focusing future research on Zn-based buffers is expected to significantly improve the open circuit voltage and efficiency of pure-sulfide Cu$_2$ZnSnS$_4$ solar cells.
Quantum wells in InAs/GaSb heterostructures can be tuned to a topological regime associated with the quantum spin Hall effect, which arises due to an inverted band gap and hybridized electron and hole states. Here, we investigate electron-hole hybridization and the fate of the quantum spin Hall effect in a quasi one-dimensional geometry, realized in a core-shell-shell nanowire with an insulator core and InAs and GaSb shells. We calculate the band structure for an infinitely long nanowire using $mathbf{k cdot p}$ theory within the Kane model and the envelope function approximation, then map the result onto a BHZ model which is used to investigate finite-length wires. Clearly, quantum spin Hall edge states cannot appear in the core-shell-shell nanowires which lack one-dimensional edges, but in the inverted band-gap regime we find that the finite-length wires instead host localized states at the wire ends. These end states are not topologically protected, they are four-fold degenerate and split into two Kramers pairs in the presence of potential disorder along the axial direction. However, there is some remnant of the topological protection of the quantum spin Hall edge states in the sense that the end states are fully robust to (time-reversal preserving) angular disorder, as long as the bulk band gap is not closed.
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