arXiv subjects

Ziye Zhu

Publications and source records attributed to Ziye Zhu.

25 records · Page 2Linked 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

Polar discontinuities and interfacial electronic properties of Bi$_2$O$_2$Se on SrTiO$_3$

The layered oxychalcogenide semiconductor Bi$_2$O$_2$Se (BOS) hosts a multitude of unusual properties including high electron mobility. Owing to similar crystal symmetry and lattice constants, the perovskite oxide SrTiO$_3$ (STO) has been demonstrated to be an excellent substrate for wafer-scale growth of atomically thin BOS films. However, the structural and electronic properties of the BOS/STO interface remain poorly understood. Here, through first-principles study, we reveal that polar discontinuities and interfacial contact configurations have a strong impact on the electronic properties of ideal BOS/STO interfaces. The lowest-energy [Bi-TiO$_2$] contact type, which features the contact between a Bi$_2$O$_2$ layer of BOS with the TiO$_2$-terminated surface of STO, incurs significant interfacial charge transfer from BOS to STO, producing a BOS/STO-mixed, $n$-type metallic state at the interface. By contrast, the [Se-SrO] contact type, which is the most stable contact configuration between BOS and SrO-terminated STO substrate, has a much smaller interfacial charge transfer from STO to BOS and exhibits $p$-type electronic structure with much weaker interfacial hybridization between BOS and STO. These results indicate that BOS grown on TiO$_2$-terminated STO substrates could be a fruitful system for exploring emergent phenomena at the interface between an oxychalcogenide and an oxide, whereas BOS grown on SrO-terminated substrates may be more advantageous for preserving the excellent intrinsic transport properties of BOS.

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↗

arXiv2023

Achieving ferroelectricity in a centrosymmetric high-performance semiconductor by strain engineering

Phase engineering by strains in 2D semiconductors is of great importance for a variety of applications. Here, we present a study of strain induced ferroelectric (FE) transition on bismuth oxyselenide (Bi$_2$O$_2$Se) films, a high-performance (HP) semiconductor for next-generation electronics. Bi$_2$O$_2$Se is non-FE at ambient. Upon a loading force $\gtrsim 400$ nN, piezoelectric force responses exhibit butterfly loops on magnitude and 180$^\textrm{o}$ phase switching. By carefully ruling out extrinsic factors, these features are attributed to a transition to FE phase. The transition is further proved by the appearance of a sharp peak on optical second harmonic generation under an uniaxial strain. Fundamentally, solids with paraelectric at ambient and FE under strains are scarce. FE transition is discussed with the help of first-principle calculations and theoretical simulations. The switching of FE polarization acts as a knob for Schottky barrier engineering at contacts and serves as basis for a memristor with a huge switching ratio of 10$^6$. Our work endows a new degree of freedom to a HP electronic/optoelectronic semiconductor and the integration of FE and HP semiconductivity paving the way for multiple exciting functionalities, including HP neuromorphic computation and bulk piezophotovoltaic.

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↗

arXiv2021

Filtering cohomology of ordinary and Lagrangian Grassmannians

This paper studies, for a positive integer $m$, the subalgebra of the cohomology ring of the complex Grassmannians generated by the elements of degree at most $m$. We build in two ways upon a conjecture for the Hilbert series of this subalgebra due to Reiner and Tudose. The first reinterprets it in terms of the operation of $k$-conjugation, suggesting two conjectural bases for the subalgebras that would imply their conjecture. The second introduces an analogous conjecture for the cohomology of Lagrangian Grassmannians.

math.CO↗