arXiv subjects

Guangzhao Wang

Publications and source records attributed to Guangzhao Wang.

15 recordsLinked to original sources

arXiv2025

Spin ordering-induced fully-compensated ferrimagnetism

Fully-compensated ferrimagnets exhibit zero net magnetic moment yet display non-relativistic global spin splitting, making them highly advantageous for constructing high-performance spintronic devices. The general strategy is to break the inversion symmetry of conventional antiferromagnets or the rotational/mirror symmetry of altermagnets to achieve fully-compensated ferrimagnets. Here, we propose to induce fully-compensated ferrimagnetism by engineering the spin ordering rather than modifying the lattice structure. Bilayer stacking engineering offers a convenient platform to verify our proposal and readily enables switching between two distinct electronic states by tuning the $\mathrm{N\acute{e}el}$ vector of one layer. By the first-principles calculations, a bilayer system is constructed with monolayer $\mathrm{Cr_2C_2S_6}$ as the elementary building block to corroborate our proposal. This strategy can also be extended to inducing altermagnetism via spin ordering engineering. Our work offers an alternative route to realize non-relativistic spin splitting in zero-net-magnetization magnets, paving the way for the advancement and construction of low-power spintronic device.

cond-mat.mtrl-sci↗

arXiv2025

Symmetry-breaking induced transition among net-zero-magnetization magnets

Net-zero-magnetization magnets have garnered intensive research attention due to their ultradense and ultrafast potential. In terms of the symmetric classification of connecting magnetic atoms with opposite spin polarization, the net-zero-magnetization magnets mainly include $PT$-antiferromagnet (the joint symmetry ($PT$) of space inversion symmetry ($P$) and time-reversal symmetry ($T$)), altermagnet and fully-compensated ferrimagnet. Studying transitions among net-zero-magnetization magnets is essentially the research on symmetry breaking, which can also clearly reveal the transformation of spin-splitting symmetry. Symmetry breaking can be achieved through methods such as Janus engineering, isovalent alloying, and external electric field. Here, we start from a parent $PT$-antiferromagnet that simultaneously possesses both $P$ and rotational/mirror symmetries to induce altermagnet and fully-compensated ferrimagnet. Based on first-principles calculations, the proposed transitions can be verified in $PT$-antiferromagnet $\mathrm{CrC_2S_6}$ monolayer. By Janus engineering and isovalent alloying, $\mathrm{CrC_2S_6}$ can change into altermagnetic $\mathrm{CrC_2S_3Se_3}$ and fully-compensated ferrimagnetic $\mathrm{CrMoC_2S_6}$. The $\mathrm{CrC_2S_3Se_3}$ can also become fully-compensated ferrimagnetic $\mathrm{CrMoC_2S_3Se_3}$ by isovalent alloying. Our work provides a clear and intuitive example to explain the transitions among net-zero-magnetization magnets, which can inspire more research on net-zero-magnetization magnets.

cond-mat.mtrl-sci↗

arXiv2024

Proposal of a general scheme: valley polarization in antiferromagnetic bilayer systems

Superior to ferromagnetic (FM) valleytronics, antiferromagnetic (AFM) counterpart exhibits ultradense and ultrafast potential due to their intrinsic advantages of zero stray field, terahertz dynamics, and compensated moment of antiferromagnets. However, the physics of spontaneous valley polarization is mainly rooted in FM hexagonal lattices and is rarely used to explore the simultaneous spin and valley polarizations in AFM materials. Here, we propose a general stacking way to achieve valley polarization in AFM bilayer systems. The hexagonal ferrovalley material is used as the basic building unit, and then the space-inversion centrosymmetric bilayer system with interlayer AFM ordering is constructed by horizontal mirror and 2-fold rotational operations, which can exhibit spontaneous valley polarization. In this construction process, the rarely explored \textit{layer-locked hidden valley polarization}, hidden Berry curvature and layer Hall effect are involved, and an out-of-plane electric field can be used to detect hidden valley polarization and to realize layer-locked anomalous valley Hall effect. We use three examples to illustrate our proposal. Firstly, the Janus GdBrI is used to prove concepts and effects involved in our design process. Secondly, the $\mathrm{RuBr_2}$ is used to demonstrate other phenomena, including valley polarization transition and \textit{near-ideal quantum spin Hall insulator}. Finally, we use our design principles to understand the valley polarization of experimentally synthesized MnSe from a new perspective. Our works establish a robust general scheme to achieve valley polarization in AFM bilayer systems, thereby opening up new avenues for AFM valleytronics.

cond-mat.mtrl-sci↗

arXiv2024

Valley polarization in 2D tetragonal altermagnetism

The altermagnetism caused by alternating crystal environment provides a unique opportunity for designing new type of valley polarization. Here, we propose a way to realize valley polarization in two-dimensional (2D) tetragonal altermagnetism by regulating the direction of magnetization. The valley polarization along with spin polarization will arise when the orientation of magnetization breaks the $C_{4z}$ lattice rotational symmetry, particularly in the conventional in-plane $x$ or $y$ directions. When the direction of magnetization switches between the $x$ and $y$ direction, the valley and spin polarizations will be reversed. This is different from the widely studied valley polarization, which occurs in out-of-plane hexagonal magnetic materials with valley physics at -K/K point. Followed by first-principles calculations, our proposal is demonstrated in a 2D Janus tetragonal altermagnetic $\mathrm{Fe_2MoS_2Se_2}$ monolayer with good stability but very small valley splitting of 1.6 meV. To clearly see the feasibility of our proposal, an unrealistic material $\mathrm{Ru_2MoS_2Se_2}$ is used to show large valley splitting of 90 meV. In fact, our proposal can be readily extended to 2D tetragonal ferromagnetic (FM) materials, for example FM $\mathrm{Fe_2I_2}$ monolayer. Our findings can enrich the valley physics, and provide new type of valley materials.

cond-mat.mes-hall↗

arXiv2024

Large spontaneous valley polarization and anomalous valley Hall effect in antiferromagnetic monolayer $\mathrm{Fe_2CF_2}$

Superior to ferromagnetic (FM) materials, antiferromagnetic (AFM) materials do not have any net magnetic moment and are robust to external magnetic perturbation with ultra-high dynamic speed. To achieve spontaneous valley polarization and anomalous valley Hall effect (AVHE) in AFM materials is of great significance for potential applications in spintronics and valleytronics. Here, we predict an A-type AFM monolayer $\mathrm{Fe_2CF_2}$ with large spontaneous valley polarization. Monolayer $\mathrm{Fe_2CF_2}$ has zero Berry curvature in momentum space but non-zero layer-locked hidden Berry curvature in real space, which provides the basic conditions for the realization of AVHE. Because $\mathrm{Fe_2CF_2}$ possesses the combined symmetry ($PT$ symmetry) of spatial inversion ($P$) and time reversal ($T$) symmetry, the spin is degenerate, which prevents the AVHE. An out-of-plane external electric field can be used to produce spin splitting due to the introduction of layer-dependent electrostatic potential, and then layer-locked AVHE can be realized in $\mathrm{Fe_2CF_2}$. Moreover, the spin order of spin splitting can be reversed, when the direction of electric field is reversed. It is proved that the AVHE can be achieved in Janus $\mathrm{Fe_2CFCl}$ without external electric field due to intrinsic built-in electric field. Our works provide an AFM monolayer with excellent properties to realize AVHE.

cond-mat.mtrl-sci↗

arXiv2024

Alloyed Re$_x$Mo$_{1-x}$S$_2$ Nanoflakes with Enlarged Interlayer Distances for Hydrogen Evolution

Molybdenum sulfide (MoS$_2$) has attracted significant attention due to its great potential as a low-cost and efficient catalyst for the hydrogen evolution reaction. Developing a facile, easily upscalable, and inexpensive approach to produce catalytically active nanostructured MoS$_2$ with a high yield would significantly advance its practical application. Colloidal synthesis offers several advantages over other preparation techniques to overcome the low reaction yield of exfoliation and drawbacks of expensive equipment and processes used in chemical vapor deposition. In this work, we report an efficient synthesis of alloyed Re$_x$Mo$_{1-x}$S$_2$ nanoflakes with an enlarged interlayer distance, among which the composition Re$_{0.55}$Mo$_{0.45}$S$_2$ exhibits excellent catalytic performance with overpotentials as low as 79 mV at 10 mA/cm2 and a small Tafel slope of 42 mV/dec. Density functional theory calculations prove that enlarging the distance between layers in the Re$_x$Mo$_{1-x}$S$_2$alloy can greatly improve its catalytic performance due to a significantly reduced free energy of hydrogen adsorption. The developed approach paves the way to design advanced transition metal dichalcogenide-based catalysts for hydrogen evolution and to promote their large-scale practical application.

cond-mat.mtrl-sci↗

arXiv2023

Oxide perovskite BaSnO3: A promising high-temperature thermoelectric material for transparent conducting oxides

The new technology of energy conversion must be developed to ensure energy sustainability. Thermoelectric (TE) materials provide an effective means to solve the energy crisis. As a potential TE candidate, the TE properties of perovskite have received extensively attention. We here investigate the TE transport properties of the transparent conducting oxide (TCO) BaSnO3 by first-principles calculations. We find that the BaSnO3 perovskite exhibits outstanding dynamic and thermal stabilities, which provide excellent electronic and thermal transport properties simultaneously. These properties contribute to the remarkable Seebeck coefficient and power factor, which gives rise to the ZT of n-0.37 and p-1.52 at 900 K. Additionally, doping and nanostructure open prospects for effectively improving the TE properties of BaSnO3. Our work provides a basis for further optimizing the TE transport properties of cubic BaSnO3 and may have worthwhile practical significance for applying cubic perovskite to the high-temperature thermoelectric field.

cond-mat.mtrl-sci↗

arXiv2023

MA$_2$Z$_4$ Family Heteorstructures: Promises and Prospects

Recent experimental synthesis of ambient-stable MoSi2N4 monolayer have garnered enormous research interests. The intercalation morphology of MoSi2N4 - composed of a transition metal nitride (Mo-N) inner sub-monolayer sandwiched by two silicon nitride (Si-N) outer sub-monolayers - have motivated the computational discovery of an expansive family of synthetic MA2Z4 monolayers with no bulk (3D) material counterpart (where M = transition metals or alkaline earth metals; A = Si, Ge; and N = N, P, As). MA2Z4 monolayers exhibit interesting electronic, magnetic, optical, spintronic, valleytronic and topological properties, making them a compelling material platform for next-generation device technologies. Furthermore, heterostructure engineering enormously expands the opportunities of MA2Z4. In this review, we summarize the recent rapid progress in the computational design of MA2Z4-based heterostructures based on first-principle density functional theory (DFT) simulations - a central \emph{work horse} widely used to understand the physics, chemistry and general design rules for specific targeted functions. We systematically classify the MA2Z4-based heterostructures based on their contact types, and review their physical properties, with a focus on their performances in electronics, optoelectronics and energy conversion applications. We review the performance and promises of MA2Z4-based heterostructures for device applications that include electrical contacts, transistors, spintronic devices, photodetectors, solar cells, and photocatalytic water splitting. This review unveils the vast device application potential of MA2Z4-based heterostructures, and paves a roadmap for the future experimental and theoretical development of MA2Z4-based functional heterostructures and devices.

cond-mat.mtrl-sci↗

arXiv2022

2D Janus Niobium Oxydihalide NbO$XY$: Multifunctional High-Mobility Piezoelectric Semiconductor for Electronics, Photonics and Sustainable Energy Applications

Two-dimensional (2D) niobium oxydihalide NbOI$_2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials. Here we show that Janus niobium oxydihalide, NbO$XY$ (X, Y = Cl, Br, I and X$\neq$Y), is a multifunctional anisotropic semiconductor family with exceptional piezoelectric, electronic, photocatalytic and optical properties. NbO$XY$ are stable and mechancially flexible monolayers with band gap around the visible light regime of $\sim 1.9$ eV. The anisotropic carrier mobility of NbO$XY$ lies in the range of $10^3 \sim 10^4$ cm$^2$V$^{-1}$s$^{-1}$, which represents some of the highest among 2D semiconductors of bandgap $\gtrsim 2$ eV. Inversion symmetry breaking in Janus NbO$XY$ generates sizable out-of-plane $d_{31}$ piezoelectric response while still retaining a strong in-plane piezoelectricity. Remarkably, NbO$XY$ exhibits an additional out-of-plane piezoelectric response, $d_{32}$ as large as 0.55 pm/V. G$_0$W$_0$-BSE calculation further reveals the strong linear optical dichroism of NbO$XY$ in the visible-to-ultraviolet regime. The optical absorption peaks with $14\sim18$ \% in the deep UV regime ($5\sim6$ eV), outperforming the vast majority of other 2D materials. The high carrier mobility, strong optical absorption, sizable built-in electric field and band alignment compatible with overall water splitting further suggest the strengths of NbO$XY$ in energy conversion application. We further propose a directional stress sensing device to demonstrate how the out-of-plane piezoelectricity can be harnessed for functional device applications. Our findings unveil NbO$XY$ as an exceptional multifunctional 2D semiconductor for flexible electronics, optoelectronics, UV photonics, piezoelectric and sustainable energy applications.

cond-mat.mtrl-sci↗

arXiv2022

A possible electronic state quasi-half-valley-metal in $\mathrm{VGe_2P_4}$ monolayer

One of the key problems in valleytronics is to realize valley polarization. Ferrovalley (FV) semiconductor and half-valley-metal (HVM) have been proposed, which possess intrinsic spontaneous valley polarization. Here, we propose the concept of quasi-half-valley-metal (QHVM), including electron and hole carriers with only a type of carriers being valley polarized. The QHVM may realize separation function of electron and hole. A concrete example of $\mathrm{VGe_2P_4}$ monolayer is used to illustrate our proposal through the first-principle calculations. To better realize QHVM, the electric field is applied to tune related valley properties of $\mathrm{VGe_2P_4}$. Within considered electric field range, $\mathrm{VGe_2P_4}$ is always ferromagnetic (FM) ground state, which possesses out-of-plane magnetization by calculating magnetic anisotropy energy (MAE) including magnetic shape anisotropy (MSA) and magnetocrystalline anisotropy (MCA) energies. These out-of-plane FM properties guarantee intrinsic spontaneous valley polarization in $\mathrm{VGe_2P_4}$. Within a certain range of electric field, the QHVM can be maintained, and the related polarization properties can be effectively tuned. Our works pave the way toward two-dimensional (2D) functional materials design of valleytronics.

cond-mat.mtrl-sci↗

arXiv2022

Two-dimensional Janus Si dichalcogenides: A first-principles study

Strong structural asymmetry is actively explored in two-dimensional (2D) materials, because it can give rise to many interesting physical properties. Motivated by the recent synthesis of monolayer $\mathrm{Si_2Te_2}$, we explore a family of 2D materials, termed as the Janus Si dichalcogenides (JSD), which parallel the Janus transition metal dichalcogenides and exhibit even stronger inversion asymmetry. Using first-principles calculations, we demonstrate excellent stability of these materials. We show that their strong structural asymmetry leads to pronounced intrinsic polar field, sizable spin splitting due to spin-orbit coupling, and large piezoelectric response. The spin splitting involves an out-of-plane component, which is beyond the linear Rashba model. The piezoelectric tensor has large value in both in-plane $d_{11}$ coefficient and out-of-plane $d_{31}$ coefficient, making the monolayer JSDs distinct among the existing 2D piezoelectrics. In addition, we find interesting strain-induced phase transitions in these materials. Particularly, there are multiple valleys in the conduction band that compete for the conduction band minimum, which will lead to notable changes in optical and transport properties under strain. Our work reveals a new family of Si based 2D materials, which could find promising applications in spintronic and piezoelectric devices.

cond-mat.mtrl-sci↗

arXiv2022

Triggering superconductivity, semiconducting states, and ternary valley structure in graphene via functionalization with Si-N layers

Opening a band gap and realizing static valley control have been long sought after in graphenebased two-dimensional (2D) materials. Motivated by the recent success in synthesizing 2D materials passivated by Si-N layers, here, we propose two new graphene-based materials, 2D C2SiN and CSiN, via first-principles calculations. Monolayer C2SiN is metallic and realizes superconductivity at low temperatures. Monolayer CSiN enjoys excellent stability and mechanical property. It is a semiconductor with a ternary valley structure for electron carriers. Distinct from existing valleytronic platforms, these valleys can be controlled by applied uniaxial strain. The valley polarization of carriers further manifest as a pronounced change in the anisotropic conductivity, which can be detected in simple electric measurement. The strong interaction effects also lead to large exciton binding energy and enhance the optical absorption in the ultraviolet range. Our work opens a new route to achieve superconductivity, ternary valley structure, and semiconductor with enhanced optical absorption in 2D materials.

cond-mat.mtrl-sci↗

arXiv2022

Cataloguing MoSi$_2$N$_4$ and WSi$_2$N$_4$ van der Waals Heterostructures: An Exceptional Material Platform for Excitonic Solar Cell Applications

Two-dimensional (2D) materials van der Waals heterostructures (vdWHs) provides a revolutionary route towards high-performance solar energy conversion devices beyond the conventional silicon-based pn junction solar cells. Despite tremendous research progress accomplished in recent years, the searches of vdWHs with exceptional excitonic solar cell conversion efficiency and optical properties remain an open theoretical and experimental quest. Here we show that the vdWH family composed of MoSi$_2$N$_4$ and WSi$_2$N$_4$ monolayers provides a compelling material platform for developing high-performance ultrathin excitonic solar cells and photonics devices. Using first-principle calculations, we construct and classify 51 types of MoSi$_2$N$_4$ and WSi$_2$N$_4$-based [(Mo,W)Si$_2$N$_4$] vdWHs composed of various metallic, semimetallic, semiconducting, insulating and topological 2D materials. Intriguingly, MoSi$_2$N$_4$/(InSe, WSe$_2$) are identified as Type-II vdWHs with exceptional excitonic solar cell power conversion efficiency reaching well over 20%, which are competitive to state-of-art silicon solar cells. The (Mo,W)Si$_2$N$_4$ vdWH family exhibits strong optical absorption in both the visible and ultraviolet regimes. Exceedingly large peak ultraviolet absorptions over 40%, approaching the maximum absorption limit of a free-standing 2D material, can be achieved in (Mo,W)Si$_2$N$_4$/$\alpha_2$-(Mo,W)Ge$_2$P$_4$ vdWHs. Our findings unravel the enormous potential of (Mo,W)Si$_2$N$_4$ vdWHs in designing ultimately compact excitonic solar cell device technology.

cond-mat.mtrl-sci↗

arXiv2020

Designing Efficient Metal Contacts to Two-Dimensional Semiconductors MoSi$_2$N$_4$ and WSi$_2$N$_4$ Monolayers

Metal contacts to two-dimensional (2D) semiconductors are ubiquitous in modern electronic and optoelectronic devices. Such contacts are, however, often plagued by strong Fermi level pinning (FLP) effect which reduces the tunability of the Schottky barrier height (SBH) and degrades the performance of 2D-semiconductor-based devices. In this work, we show that monolayer MoSi$_2$N$_4$ and WSi$_2$N$_4$ - a recently synthesized 2D material class with exceptional mechanical and electronic properties - exhibit strongly suppressed FLP and wide-range tunable SBH when contacted by metals. An exceptionally large SBH slope parameter of S=0.7 is obtained, which outperform the vast majority of other 2D semiconductors. Such surprising behavior arises from the unique morphology of MoSi$_2$N$_4$ and WSi$_2$N$_4$. The outlying Si-N layer forms a native atomic layer that protects the semiconducting inner-core from the perturbance of metal contacts, thus suppressing the FLP. Our findings reveal the potential of MoSi$_2$N$_4$ and WSi$_2$N$_4$ monolayers as a novel 2D material platform for designing high-performance and energy-efficient 2D nanodevices.

cond-mat.mes-hall↗

arXiv2018

Actively tunable slow light in a terahertz hybrid metal-graphene metamaterial

We theoretically and numerically demonstrate an actively tunable slow light in a hybrid metal-graphene metamaterial in the terahertz (THz) regime. In the unit cell, the near field coupling between the metallic elements including the bright cut wire resonator and the dark double split-ring resonator gives rises to a pronounced transmission peak. By positioning a monolayer graphene under the dark mode resonator, an active modulation of the near field coupling is achieved via shifting the Fermi level of graphene. The physical origin can be attributed to the variation in the damping rate of the dark mode resonator arising from the conductive effect of graphene. Accompanied with the actively tunable near filed coupling effect is the dynamically controllable phase dispersion, allowing for the highly tunable slow light effect. This work offers an alternative way to design compact slow light devices in the THz regime for future optical signal processing applications.

physics.optics↗