arXiv subjects

Xiaoping Yao

Publications and source records attributed to Xiaoping Yao.

4 recordsLinked to original sources

arXiv2023

Chirality-induced spin splitting in 1D InSeI

Spin-orbit coupling in chiral materials can induce chirality-dependent spin splitting, enabling electrical manipulation of spin polarization. Here, we use first-principles calculations to investigate the electronic states of chiral one-dimensional (1D) semiconductor InSeI, which has two enantiomorphic configurations with left- and right-handedness. We find that opposite spin states exist in the left- and right-handed 1D InSeI with significant spin splitting and spin-momentum collinear locking. Although the spin states at the conduction band minimum (CBM) and valence band maximum (VBM) of 1D InSeI are both nearly degenerate, a direct-to-indirect bandgap transition occurs when a moderate tensile strain ($\sim$4%) is applied along the 1D chain direction, leading to a sizable spin splitting ($\sim$0.11 eV) at the CBM. These findings indicate that 1D InSeI is a promising material for chiral spintronics.

cond-mat.mtrl-sci↗

arXiv2023

Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO$_2$

The prototypical delafossite metal PdCoO$_2$ has been the subject of intense interest for hosting exotic transport properties. Using first-principles transport calculations and theoretical modeling, we reveal that the high electrical conductivity of PdCoO$_2$ at room temperature originates from the contributions of both high Fermi velocities, enabled by Pd $4d_{z^2}-5s$ hybridization, and exceptionally weak electron-phonon coupling, which leads to a coupling strength ($λ=0.057$) that is nearly an order of magnitude smaller than those of common metals. The abnormally weak electron-phonon coupling in PdCoO$_2$ results from a low electronic density of states at the Fermi level, as well as the large and strongly facetted Fermi surface with suppressed Umklapp electron-phonon matrix elements. We anticipate that our work will inform the design of unconventional metals with superior transport properties.

cond-mat.mtrl-sci↗

arXiv2022

Curvature-Controlled Band Alignment Transitions in 1D van der Waals Heterostructures

One-dimensional (1D) van der Waals (vdW) heterostructures, formed between coaxial nanotubes of transition metal dichalcogenides (TMDCs), have emerged as a new area of endeavor in nanoscience. A key to designing and engineering the properties of such 1D vdW heterostructures lies on understanding the band alignment of coaxial nanotubes in the heterostructures. However, how curvature, tube diameters, and intertube coupling affect the band-edge levels and band alignment of TMDC nanotubes in 1D vdW heterostructures remains unknown. Here, through comprehensive first-principles calculations and analyses, we establish a complete framework of band alignment in 1D vdW heterostructures of TMDC nanotubes. We reveal that, as the diameter of a TMDC nanotube decreases, the combined effects of curvature-induced flexoelectricity and intrinsic circumferential tensile strain cause a rapid and continuous lowering of the conduction band minimum (CBM), whereas the valence band maximum (VBM) exhibits an initial lowering before rising, which originates from a change in the orbital character of the VBM. The transition in the orbital character of VBM also leads to direct-to-indirect bandgap transition in small-diameter armchair and chiral nanotubes, as well as photoluminescence quenching in zigzag nanotubes. As individual TMDC nanotubes form coaxial 1D vdW heterostructures, the effect of intertube coupling via flexovoltage effect can result in a transition of intertube band alignment from Type II to Type I in multiple heterostructural systems, including large-diameter MoSe$_2$@WS$_2$, MoTe$_2$@MoSe$_2$, and MoTe$_2$@WS$_2$ heterostructures. These results lay down a foundation for the rational design of 1D vdW heterostructures.

cond-mat.mtrl-sci↗

arXiv2022

Giant modulation of the electron mobility in semiconductor Bi$_2$O$_2$Se via incipient ferroelectric phase transition

High-mobility layered semiconductors have the potential to enable the next-generation electronics and computing. This paper demonstrates that the ultrahigh electron mobility observed in the layered semiconductor Bi$_2$O$_2$Se originates from an incipient ferroelectric transition that endows the material with a robust protection against mobility degradation by Coulomb scattering. Based on first-principles calculations of electron-phonon interaction and ionized impurity scattering, it is shown that the electron mobility of Bi$_2$O$_2$Se can reach 10$^4$ to 10$^6$ cm$^2$V$^{-1}$s$^{-1}$ over a wide range of realistic doping concentrations. Furthermore, a small elastic strain of 1.7% can drive the material toward a unique interlayer ferroelectric transition, resulting in a large increase in the dielectric permittivity and a giant enhancement of the low-temperature electron mobility by more than an order of magnitude. These results establish a new route to realize high-mobility layered semiconductors via phase and dielectric engineering.

cond-mat.mtrl-sci↗