Li-Ming Tang | Search arXiv

arXiv2025

Negative Refraction of Terahertz Phonons via Interfacial Momentum Compensation

Negative refraction provides a route to steer and focus wave energy flow, but it remains difficult to realize for coherent terahertz (THz) phonons. The difficulty stems from conventional dispersion-based mechanisms, which require strongly anisotropic or negative-curvature dispersions, while the long-wavelength acoustic phonons most favorable for coherent transport are nearly isotropic. Here we overcome this limitation by introducing a momentum compensation mechanism mediated by discrete translational symmetry. Discrete translational symmetry parallel to the interface supplies a compensating tangential momentum, reopening transmitted channels beyond the conventional critical condition and enabling negative refraction when this compensation reverses the tangential component. Mode-resolved calculations for hBN/graphene heterostructures establish this mechanism in laterally stitched in-plane interfaces and show how twisted van der Waals moire superlattices shift the negative-refraction window to lower frequencies. These results identify periodic crystalline interfaces as symmetry-engineered elements for THz phonon momentum conversion and wavefront control.

cond-mat.mes-hall↗

arXiv2018

Calculations of point defects in the layered MX2 (M=Mo, W; X=S, Te): Substitution by the groups III, V and VII elements

Dopability in semiconductors plays a crucial role in device performance. Using the first-principles density-functional theory calculations, we investigate systematically the doping properties of layered MX2 (M= Mo, W; X=S, Te) by replacing M or X with the groups III, V and VII elements. It is found that the defect BM is hard to form in MX2 due to the large formation energy originating from the crystal distortion, while AlM is easy to realize compared to the former. In MoS2, WS2 and MoTe2, Al is the most desirable p-type dopant under anion-rich conditions among the group III components, since AlM has relatively low transition and formation energies. With respect to the doping of the group V elements, it is found that the substitutions on the cation sites have deeper defect levels than those on the anion sites due to the strong electronegativity. AsTe and SbTe in MoTe2 and WTe2 are trend to form shallow acceptors under cation-rich conditions, indicating high hole-concentrations for p-type doping, whereas SbS in MoS2 and PTe in WTe2 are shown to be good p-type candidates under cation-rich conditions. In despite of that the substitutions of group VII on X site have low formation energies, the transition energies are too high to achieve n-type MoS2 and WS2. Nevertheless, for MoTe2, the substitutions with the group VII elements on the anion sites are suitable for n-type doping on account of the shallow donor levels and low formation energies under Mo-rich condition. As to WTe2, F is the only potential donor due to the shallow transition energy of FTe. Our findings of filtering out unfavorable and identifying favorable dopants in MX2 are very valuable for experimental implementations.

cond-mat.mtrl-sci↗