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Why does silicon have an indirect band gap?
Mater Horiz
January 2025
Department of Materials Science, University of Michigan, Ann Arbor, Michigan 48109, USA.
It is difficult to intuit how electronic structure features-such as band gap magnitude, location of band extrema, effective masses, -arise from the underlying crystal chemistry of a material. Here we present a strategy to distill sparse and chemically-interpretable tight-binding models from density functional theory calculations, enabling us to interpret how multiple orbital interactions in a 3D crystal conspire to shape the overall band structure. Applying this process to silicon, we show that its indirect gap arises from a competition between first and second nearest-neighbor bonds-where second nearest-neighbor interactions pull the conduction band down from Γ to X in a cosine shape, but the first nearest-neighbor bonds push the band up near X, resulting in the characteristic dip of the silicon conduction band.
View Article and Find Full Text PDFFlat Band Generation Through Interlayer Geometric Frustration in Intercalated Transition Metal Dichalcogenides.
Small
January 2025
Institute for Quantum Computing and Department of Electrical and Computer Engineering, University of Waterloo, Waterloo, ON, N2L3G1, Canada.
Electronic flat bands can lead to rich many-body quantum phases by quenching the electron's kinetic energy and enhancing many-body correlation. The reduced bandwidth can be realized by either destructive quantum interference in frustrated lattices, or by generating heavy band folding with avoided band crossing in Moiré superlattices. Here a general approach is proposed to introduce flat bands into widely studied transition metal dichalcogenide (TMD) materials by dilute intercalation.
View Article and Find Full Text PDFThe Temperature-Dependent Tight Binding Theory Modelling of Strain and Composition Effects on the Electronic Structure of CdSe- and ZnSe-Based Core/Shell Quantum Dots.
Materials (Basel)
January 2025
Nanoscience and Nanoengineering Programme, İstanbul Technical University, Maslak Campus, İstanbul 34469, Turkey.
We propose a temperature-dependent optimization procedure for the second-nearest neighbor (2NN) * tight-binding (TB) theory parameters to calculate the effects of strain, structure dimensions, and alloy composition on the band structure of heterostructure spherical core/shell quantum dots (QDs). We integrate the thermoelastic theory of solids with the 2NN * TB theory to calculate the strain, core and shell dimensions, and composition effects on the band structure of binary/ternary CdSe/Cd(Zn)S and ZnSe/Zn(Cd)S QDs at any temperature. We show that the 2NN * TB theory with optimized parameters greatly improves the prediction of the energy dispersion curve at and in the vicinity of L and X symmetry points.
View Article and Find Full Text PDFQuantum anomalous Hall effect in a nonmagnetic bismuth monolayer with a high Chern number.
Mater Horiz
January 2025
School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
The quantum anomalous Hall effect (QAHE) with a high Chern number hosts multiple dissipationless chiral edge channels, which is of fundamental interest and promising for applications in spintronics. However, QAHE is currently limited in two-dimensional (2D) ferromagnets with Chern number . Using a tight-binding model, we put forward that Floquet engineering offers a strategy to achieve QAHE in 2D nonmagnets, and, in contrast to generally reported QAHE in 2D ferromagnets, a high-Chern-number is obtained accompanied by the emergence of two chiral edge states.
View Article and Find Full Text PDFSpin transport properties in a topological insulator sandwiched between two-dimensional magnetic layers.
Sci Rep
January 2025
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, SE-10691, Stockholm, Sweden.
Non-trivial band topology along with magnetism leads to different novel quantum phases. When time-reversal symmetry is broken in three-dimensional topological insulators (TIs) through, e.g.
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