Here, we analyze the effect of Cr doping on WSe crystals. The topology and the chemistry of the doped samples have been investigated by atom-resolved scanning transmission electron microscopy combined with electron energy loss spectroscopy. Cr (measured to have formal valence 3+) occupies W sites (formal valence 4+), indicating a possible hole doping. However, single or double Se vacancies cluster near Cr atoms, leading to an effective electron doping. These defects organization can be explained by the strong binding energy of the Cr-V complex obtained by density functional theory calculations. In highly Cr-doped samples, a local phase transition from the 2H to the to 1T phase is observed, which has been previously reported for other electron-doped transition-metal dichalcogenides. Cr-doped crystals suffer a compressive strain, resulting in an isotropic lattice contraction and an anisotropic optical bandgap energy shift (25 meV in-plane and 80 meV out-of-plane).
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http://dx.doi.org/10.1021/acsnano.7b05426 | DOI Listing |
J Chem Theory Comput
December 2024
Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou 341000, China.
Relativistic pseudopotentials (PPs) and basis sets are the workhorses for modeling heavy elements of lanthanides and actinides. The norm-conserving Goedecker-Teter-Hutter (GTH) PP is advantageous for modeling lanthanide and actinide compounds and condensed systems because of its transferability and accuracy. In this work, we develop a set of well-benchmarked GTH-type 5f-in-core PPs with scalar-relativistic effects together with associated Gaussian basis sets for the most commonly encountered trivalent and tetravalent actinides [An(III), An(IV); An = Pa-Lr].
View Article and Find Full Text PDFInorg Chem
December 2024
Department of Chemistry, Trinity University, San Antonio, Texas 78212, United States.
In a recent study ( , , 11812-11820), gas-phase cationic NiX compounds (X = F, Cl, Br, and I) were probed by nickel L-edge XAS, from which it was concluded that NiF was best described as an ionic [NiF] complex while the remaining three compounds were described as covalent Ni(3d) species ( depicts a ligand-based hole). An abrupt transition from a classical to an inverted ligand field was suggested as responsible for the change in ground-state electronic structures. Herein, the NiX series is investigated by using MRCI and ab initio VB calculations.
View Article and Find Full Text PDFJ Chem Theory Comput
December 2024
Dipartimento di Fisica e Astronomia, Universitá degli Studi di Padova, Padova I-35131, Italy.
We introduce a method for reducing the number of valence states entering the calculation of screened the Coulomb interaction in calculations. In this way, denoting with the generic size of a system, the computational cost is brought from the typical () to the more favorable ( ln ). The method becomes effective for large model structures.
View Article and Find Full Text PDFACS Omega
November 2024
Department of Chemistry and Biochemistry, James Madison University, Harrisonburg, Virginia 22807, United States.
In describing the charge on tetraalkylammonium ions, a charge of +1 is usually assigned. This is both the actual charge as well as the "formal charge" which is usually written on the nitrogen atom to indicate the electron deficiency experienced by the nitrogen atom relative to the valence electrons. Nitrogen is the most electronegative atom in the ion.
View Article and Find Full Text PDFACS Appl Nano Mater
November 2024
Department of Electronics and Computer Technology, University of Granada, 18071 Granada, Spain.
Two-dimensional materials, in particular transition metal dichalcogenides (TMDs), have attracted a nascent interest in the implementation of memristive architectures. In addition to being functionally similar to synapses, their nanoscale footprint promises to achieve the high density of a biological neural network in the context of neuromorphic computing. However, in order to advance from the current exploratory phase and reach reliable and sound memristive performances, an understanding of the underlying physical mechanisms in TMD memristors seems imperative.
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