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Register a new userLocal Electronic Structure Changes in Polycrystalline CdTe with CdCl$_2$ Treatment and Air Exposure
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Post-deposition CdCl$_2$ treatment of polycrystalline CdTe is known to increase photovoltaic efficiency. However, the precise chemical, structural, and electronic changes that underpin this improvement are still debated. In this study, spectroscopic photoemission electron microscopy was used to spatially map the vacuum level and ionization energy of CdTe films, enabling the identification of electronic structure variations between grains and grain boundaries. In vacuo preparation and inert transfer of oxide-free CdTe surfaces isolated the separate effects of CdCl$_2$ treatment and ambient oxygen exposure. Qualitatively, grain boundaries displayed lower work function and downward band bending relative to grain interiors, but only after air exposure of CdCl$_2$-treated CdTe. Analysis of numerous space charge regions at grain boundaries (GBs) showed an average depletion width of 290 nm and an average band bending magnitude of 70 meV, corresponding to a GB trap density of 10$^{11}$ cm$^{-2}$ and a net carrier density of 10$^{15}$ cm$^{-3}$. These results suggest that both CdCl$_2$ treatment and oxygen exposure may be independently tuned to enhance CdTe photovoltaic performance by engineering the interface and bulk electronic structure.
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To investigate the effects of CdCl$_2$ treatment on the local electronic properties of polycrystalline CdTe films, we conducted a photoemission electron microscopy (PEEM) study of polished surfaces of CdTe films in superstrate configuration, with and without CdCl$_2$ treatment. From photoemission intensity images, we observed the tendency for individual exposed grain interiors to vary in photoemission intensity, regardless of whether or not films received CdCl$_2$ treatment. Additionally, grain boundaries develop contrast in photoemission intensity images different from grain interiors after an air exposure step, similar to observations of activated grain boundaries using scanning Kelvin probe force microscopy studies. These results suggest that work function varies locally, from one grain interior to another, as well as between grain boundaries and grain interiors.
Chemically exfoliated nanoscale few-layer thin Li$_x$CoO$_2$ samples are studied as function of annealing at various temperatures, using transmission electron microscopy (TEM) and Electron Energy Loss Spectroscopies (EELS), probing the O-K, Co-L$_{2,3}$ spectra along with low energy interband transitions. These spectra are compared with first-principles DFT calculations of -Im$[varepsilon^{-1}(q,omega)]$ and O-2p Partial Densities of States weighted by dipole matrix elements with the core wavefunction and including the O-1s core-hole and with known trends of the L$_2$/L$_3$ peak ratio to average Co valence. Trends in these spectra under the annealing procedures are established and correlated with the structural phase changes observed from diffraction TEM and High Resolution TEM images. The results are also correlated with conductivity measurements on samples subjected to the same annealing procedures. A gradual disordering of the Li and Co cations in the lattice is observed starting from a slight distortion of the pure LiCoO$_2$ $Rbar{3}m$ to $C2/m$ due to the lower Li content, followed by a $P2/m$ phase forming at 200$^o$C indicative of Li-vacancy ordering, formation of a spinel type $Fdbar{3}m$ phase around 250$^o$C and ultimately a rocksalt type $Fmbar{3}m$ phase above 350$^o$C. This disordering leads to a lowering of the band gap as established by low energy EELS. The O-K spectra of the rocksalt phase are only reproduced by a calculation for pure CoO and not for a model with random distribution of Li and Co. This indicates that there may be a loss of Li from the rocksalt regions of the sample at these higher temperatures. The conductivity measurements indicate a gradual drop in conductivity above 200$^o$C, which is clearly related to the more Li-Co interdiffused phases, in which a low-spin electronic structure is no longer valid and stronger correlation effects are expected.
With exceptional electrical and mechanical properties and at the same time air-stability, layered MoSi2N4 has recently draw great attention. However, band structure engineering via strain and electric field, which is vital for practical applications, has not yet been explored. In this work, we show that the biaxial strain and external electric field are effective ways for the band gap engineering of bilayer MoSi$_2$N$_4$ and WSi$_2$N$_4$. It is found that strain can lead to indirect band gap to direct band gap transition. On the other hand, electric field can result in semiconductor to metal transition. Our study provides insights into the band structure engineering of bilayer MoSi$_2$N$_4$ and WSi$_2$N$_4$ and would pave the way for its future nanoelectronics and optoelectronics applications.
We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In the absence of hybridization between surface TiO$_2$ and graphene states, dipolar fluctuations govern the minor charge transfer across the interface. As a result, both the substrate and the overlayer retain their pristine electronic structure. The interface with the monolayer graphene retains its gapless linear band dispersion irrespective of the induced epitaxial strain. The potential gradient opens up a few meV bandgap in the case of Bernal stacking and strengthens the interpenetration of the Dirac cones in the case of hexagonal stacking of the bilayer graphene. The difference between the macroscopic average potential of the TiO$_2$ and graphene layer(s) in the heterostructure lies in the range 3 to 3.13 eV, which is very close to the TiO$_2$ bandgap ($sim$ 3.2 eV). Therefore, the proposed heterostructure will exhibit enhanced photo-induced charge transfer and the graphene component will serve as a visible light sensitizer.
A large anomalous Hall effect (AHE) has been observed in ferromagnetic $textrm{Fe}_3textrm{Sn}_2$ with breathing kagome bilayers. To understand the underlying mechanism for this, we investigate the electronic structure of $textrm{Fe}_3textrm{Sn}_2$ by angle-resolved photoemission spectroscopy (ARPES). In particular, we use both vacuum ultraviolet light (VUV) and soft x ray (SX), which allow surface-sensitive and relatively bulk-sensitive measurements, respectively, and distinguish bulk states from surface states, which should be unlikely related to the AHE. While VUV-ARPES observes two-dimensional bands mostly due to surface states, SX-ARPES reveals three-dimensional band dispersions with a periodicity of the rhombohedral unit cell in the bulk. Our data show a good consistency with a theoretical calculation based on density functional theory, suggesting a possibility that $textrm{Fe}_3textrm{Sn}_2$ is a magnetic Weyl semimetal.
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