arXiv subjects

Yuzheng Guo

Publications and source records attributed to Yuzheng Guo.

15 recordsLinked to original sources

arXiv2026

Anisotropic Kinetics of Ion-Irradiation-Induced Phase Transition in Gallium Oxide

Radiation-tolerant semiconductors have traditionally been engineered by the principle of suppressing defect accumulation and amorphization, based on the assumption that radiation damage is inherently stochastic. Here we show that, in monoclinic $β$-\ce{Ga2O3}, a promising ultrawide-bandgap semiconductor, surface crystallographic orientation deterministically governs radiation tolerance through highly anisotropic kinetics of the $β$-to-$γ$ phase transition. Using machine-learning molecular dynamics coupled with a local configurational-entropy descriptor, we quantitatively map anisotropic $β$-to-$γ$ transition kinetics, showing that the critical dose, transition-layer depth, and kinetic stability of the $γ$-phase are fundamentally governed by surface orientation. Under ion irradiation, non-channeling surfaces such as (100), (001), and (-201) undergo severe surface amorphization, whereas the strongly channeling (010) surface resists damage accumulation and promotes subsurface $γ$-phase nucleation. During thermal annealing recovery process, these initial states follow two distinct recovery pathways: the channeling (010) surface reverts directly from $γ$-to-$β$, whereas non-channeling surfaces follow a sequential amorphous-to-$γ$-to-$β$ transition pathway. This work establishes surface orientation as a fundamental design principle for achieving radiation tolerance through controlled polymorphic transitions, providing a universal framework for engineering functional materials capable of withstanding extreme irradiation environments.

cond-mat.mtrl-sci↗

arXiv2025

Ultra-clean interface between high k dielectric and 2D MoS2

Atomically thin transition metal dichalcogenides (TMDs) are promising candidates for next-generation transistor channels due to their superior scaling properties. However, the integration of ultra-thin gate dielectrics remains a challenge, as conventional oxides such as SiO2, Al2O3, and HfO2 tend to unintentionally dope 2D TMDs and introduce interfacial defect states, leading to undesirable field-effect transistor (FET) performance and unstable threshold voltages. Here, we demonstrate that zirconium oxide (ZrO2), a high-k dielectric compatible with semiconductor processing, forms an ultra-clean interface with monolayer MoS2. Using soft and hard X-ray photoelectron spectroscopy and density functional theory, we find that ZrO2 does not measurably interact with MoS2, in contrast to significant doping observed for SiO2 and HfO2 substrates. As a result, back-gated monolayer MoS2 FETs fabricated with ZrO2 dielectrics exhibit stable and positive threshold voltages (0.36 plus/minus 0.3 V), low subthreshold swing (75 mV per decade), and high ON currents exceeding 400 microamperes. We further demonstrate p-type WSe2 FETs with ON currents greater than 200 microamperes per micrometer by suppressing electron doping with ZrO2 dielectrics. Atomic-resolution imaging confirms a defect-free ZrO2/MoS2 interface, which enables top-gate FETs with an equivalent oxide thickness of 0.86 nanometers and subthreshold swing of 80 mV per decade. Moreover, the ultraclean ZrO2/MoS2 interface allows for effective threshold voltage modulation in top-gate FETs via gate metal work function engineering. These findings establish ZrO2 as a highly promising, industry-compatible high-k dielectric for scalable 2D TMD-based electronics.

cond-mat.mtrl-sci↗

arXiv2024

High-throughput Search for Metallic Altermagnets by Embedded Dynamical Mean Field Theory

Altermagnets (AM) are a novel class of magnetic materials with zero net magnetization but broken time-reversal symmetry and spin-split bands exceeding the spin-orbit coupling scale, offering unique control of individual spin-channel and high charge-spin conversion efficiency for spintronic applications. Still, only a few metallic altermagnets have been identified, and discovering them through trial-and-error is resource-intensive. Here, we introduce a high-throughput screening strategy to accelerate the discovery of materials with altermagnetic properties. By combining density functional theory (DFT) with embedded dynamical mean-field theory (eDMFT), our approach improves the accuracy in predicting metallicity and spin splitting, especially in transition-metal-rich compounds. An automated workflow incorporates pre-screening and symmetry analysis to reduce both human effort and computational cost. This approach identified two previously unreported metallic altermagnets, CrSe and CaFe4Al8 (in addition to two known altermagnets, CrSb and RuO2), as well as a dozen semiconducting altermagnets among over 2,000 magnetic materials. Our findings reveal that while altermagnets are abundant among magnetic materials, only a tiny fraction is metallic.

cond-mat.mtrl-sci↗

arXiv2024

Orientation-dependent surface radiation damage in $β$-Ga2O3 explored by multiscale atomic simulations

Ultrawide bandgap semiconductor $β$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage under extreme conditions. In this study, we investigate the orientation-dependent mechanisms of radiation damage on four experimentally relevant $β$-Ga2O3 surface facets, namely, (100), (010), (001), and (-201), at various temperatures. We employ a multiscale atomic simulation approach, combining machine-learning-driven molecular dynamics (ML-MD) simulations and density functional theory (DFT) calculations. The results reveal that Ga vacancies and O interstitials are the predominant defects across all four surfaces, with the formation of many antisite defects Ga_O and few O_Ga observed. Among the two Ga sites and three O sites, the vacancy found in the O2 site is dominant, while the interstitials at the Ga1 and O1 sites are more significant. Interestingly, the (010) surface exhibits the lowest defect density, owing to its more profound channeling effect leading to a broader spread of defects. The influence of temperature on surface irradiation damage of $β$-Ga2O3 should be evaluated based on the unique crystal surface characteristics. Moreover, the formation energy and defect concentration calculated by DFT corroborate the results of the MD simulations. Comprehending surface radiation damage at the atomic level is crucial for assessing the radiation tolerance and predicting the performance changes of $β$-Ga2O3-based device in high-radiation environments.

cond-mat.mtrl-sci↗

arXiv2021

Insights into Cold Source MOSFETs with Sub-60 mV/decade and Negative Differential Resistance Effect

To extend the Moores law in the 5 nm node, a large number of two dimensional (2D) materials and devices have been thoroughly researched, among which the cold metals 2H MS2 (M = Nb, Ta) with unique band structures are expected to achieve the sub-60 mV/dec subthreshold swing (SS). The studied cold metal field-effect transistors (CM-FETs) based on the cold metals are capable to fulfill the high-performance (HP) and low-dissipation (LP) goals simultaneously, as required by the International Technology Roadmap for Semiconductors (ITRS). Moreover, gaps of cold metals also enable the CM-FETs to realize negative differential resistance (NDR) effect. Owing to the wide transmission path in the broken gap structure of NbS2/MoS2 heterojunction, the recording 4110 A/m peak current, several orders of magnitude higher than the tunneling current of the Esaki diode, is achieved by NbS2/MoS2 CM-FET. The largest peak-valley ratio (PVR) is obtained by TaS2/MoS2 CM-FET with VGS = -1V at room temperature. Our results claim that the superior on-state current, SS, cut-off frequency and NDR effect can be obtained by CM-FETs simultaneously. The study of CM-FETs provides a practicable solution for state-of-the-art logic device in sub 5 nm node for both more Moore roadmap and more than Moore roadmap applications.

physics.app-ph↗

arXiv2021

Ferroelectric-HfO2/Oxide Interfaces, Oxygen Distribution Effect and Implications for Device Performance

Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor that is real device-relevant and clearly deserves more attention has largely been overlooked by previous research, namely, the fe-HfO2/dielectric interface. Here, we investigate the electronic structures of several typical interfaces formed between ultrathin fe-HfO2 and oxide dielectrics in the sub-3-nm region. We find that interface formation introduces strong depolarizing fields in fe-HfO2, which is detrimental for ferroelectric polarization but can be a merit if tamed for tunneling devices, as recently demonstrated. Asymmetric oxygen distribution-induced polarity, intertwined with ferroelectric polarization or not, is also investigated as a relevant interfacial effect in real device. Though considered detrimental from certain aspects, such as inducing build-in field (independent of ferroelectric polarization) and exacerbating depolarization (intertwined with ferroelectric polarization), it can be partly balanced out by other effects, such as annealing (extrinsic) and polarity-induced defect formation (intrinsic). This work provides insights into ferroelectric-HfO2/dielectric interfaces and some useful implications for the development of devices.

cond-mat.mtrl-sci↗

arXiv2021

Moire flat bands in twisted 2D hexagonal vdW material

Moire superlattices in twisted bilayer graphene (TBG) and its derived structures can host exotic correlated quantum phenomena because the narrow moire flat minibands in those systems effectively enhance the electron-electron interaction. Correlated phenomena are also observed in 2H-transitional metal dichalcogenides moire superlattices. However, the number of moire systems that have been explored in experiments are still very limited. Here we theoretically investigate a series of two-dimensional (2D) twisted bilayer hexagonal materials (TBHMs) beyond TBG at fixed angles of 7.34 and 67.34 degree with 22 2D van der Waals (vdW) layered materials that are commonly studied in experiments. First-principles calculations are employed to systemically study the moire minibands in these systems. We find that flat bands with narrow bandwidth generally exist in these systems. Some of the systems such as twisted bilayer In2Se3, InSe, GaSe, GaS and PtS2 even host ultra-flat bands with bandwidth less than 20 meV even for such large angles, which make them especially appealing for further experimental investigations. We further analysis the characters of moire flat bands and provides guidance for further exploration of 2D moire superlattices that could host strong electron correlations.

cond-mat.mtrl-sci↗

arXiv2021

Internal reverse-biased p-n junctions: a possible origin of the high resistance in phase change superlattice

Phase change superlattice is one of the emerging material technologies for ultralow-power phase change memories. However, the resistance switching mechanism of phase change superlattice is still hotly debated. Early electrical measurements and recent materials characterizations have suggested that the Kooi phase is very likely to be the as-fabricated low-resistance state. Due to the difficulty in in-situ characterization at atomic resolution, the structure of the electrically switched superlattice in its high-resistance state is still unknown and mainly investigated by theoretical modellings. So far, there has been no simple model that can unify experimental results obtained from device-level electrical measurements and atomic-level materials characterizations. In this work, we carry out atomistic transport modellings of the phase change superlattice device and propose a simple mechanism accounting for its high resistance. The modeled high-resistance state is based on the interfacial phase changed superlattice that has previously been mistaken for the low-resistance state. This work advances the understanding of phase change superlattice for emerging memory applications.

cond-mat.mtrl-sci↗

arXiv2021

Schottky Barrier Heights of Defect-free Metal/ZnO, CdO, MgO and SrO Interfaces

The Schottky barrier heights (SBHs) of defect-free interfaces of ZnO, CdO, MgO and SrO with various metals and different terminations are investigated by density functional supercell calculations. The oxide bands are corrected for their density functional band gap error by applying U-type treatment to their metal-d and O-p states where necessary. The p-type SBHs are found to decrease linearly with increasing metal work function. The pinning factor S of the non-polar and polar interfaces are similar for each oxide. S is found to be 0.26, 0.56, 0.74 and 0.96 for CdO, ZnO, MgO and SrO, respectively, with S increasing for increased oxide ionicity. The calculated pinning factors are generally consistent with the metal-induced gap states (MIGS) model in terms of variation with ionicity and dielectric constant. A significant shift of SBHs from the non-polar to the polar interfaces of 0.4 eV, 1 eV and 0.5 eV for ZnO, MgO and SrO, respectively, can be explained by an interfacial dipole. Our results are also useful to describe Co,Fe|MgO interfaces in magnetic tunnel junctions.

cond-mat.mtrl-sci↗

arXiv2020

Electronic Structure of Amorphous Copper Iodide: A p-type Transparent Semiconductor

The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be quite low, as in the crystal. The valence band maximum (VBM) state has a mixed I(p)-Cu(t2g)-I(p) character, and its energy is relatively insensitive to disorder. An iodine excess creates holes that move the Fermi level into the valence band, but it does not pin the Fermi level above the VBM mobility edge. Thus the Fermi level can easily enter the valence band if p-doped, similar to the behavior of electrons in In-Ga-Zn oxide semiconductors but opposite to that of electrons in a-Si:H. This suggests that amorphous CuI could make an effective p-type transparent semiconductor.

cond-mat.mtrl-sci↗

arXiv2019

A new opportunity for two-dimensional van der Waals heterostructures: making steep-slope transistors

The use of a foreign metallic cold source (CS) has recently been proposed as a promising approach toward the steep-slope field-effect-transistor (FET). In addition to the selection of source material with desired density of states-energy relation (D(E)), engineering the source: channel interface for gate-tunable channel-barrier is crucial to a CS-FET. However, conventional metal: semiconductor (MS)-interfaces generally suffer from strong Fermi-level-pinning due to the inevitable chemical disorder and defect-induced gap states, precluding the gate-tunability of the barriers. By comprehensive materials and device modeling at the atomic-scale, we report that the two-dimensional (2D)-van der Waals (vdW)-MS-interfaces, with their atomic sharpness and cleanness, can be considered as general ingredients for CS-FETs. As test cases, InSe-based n-type FETs are studied. It is found that graphene can be spontaneously p-type doped along with slightly opened bandgap around the Dirac-point by interfacing with InSe, resulting in super-exponentially decaying hot carrier density with increasing n-type channel-barrier. Moreover, the D(E) relations suggest that 2D-transition-metal-dichalcogenides and 2D-transition-metal-carbides are rich libraries of CS materials. Both graphene and H-TaTe2 CSs lead to subthreshold swing below 60 mV/decade. This work broadens the application potentials of 2D-vdW-MS-heterostructures and serves as a springboard for more studies on low-power electronics based on 2D materials.

cond-mat.mtrl-sci↗

arXiv2017

Transfer doping of Graphene by Species of Extreme Work Function

Density functional calculations are used to explain the charge transfer doping mechanism by which species physisorptively bonded to graphene can increase its free hole or electron density, without giving rise to defects, and thus maintain a high carrier mobility. Typical dopants studied are FeCl3, AuCl3, SbF5, HNO3, MoO3, Cs2O and O2. These systems do not break the π bonding of the basal plane are particularly important as these do not degrade the carrier mobility. In contrast, more reactive radicals like -OH cause a puckering of the basal plane and thereby act as defects.

cond-mat.mtrl-sci↗

arXiv2017

Band Structure, Band Offsets, Substitutional Doping, and Schottky Barriers in InSe

We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid functionals. The band gap of the monolayer is 2.4 eV. The band edge states are surprising isotropic. The electron affinities and band offsets are then calculated for heterostructures as would be used in tunnel field effect transistors (TFETs). The ionization potential of InSe is quite large, similar to that of HfSe2 or SnSe2, and so InSe is suitable to act as the drain in the TFET. The intrinsic defects are then calculated. For Se-rich layers, the Se adatom is the lowest energy defect, whereas for In-rich layers, the In adatom is most stable for Fermi energies across most of the gap. Both substitutional donors and acceptors are calculated to be shallow, and not reconstructed. Finally, the Schottky barriers of metals are found to be strongly pinned, with the Fermi level pinned by metal induced gap states about 0.5 eV above the valence band edge.

cond-mat.mtrl-sci↗

arXiv2015

Fast Transfer-free Synthesis of High-quality Monolayer Graphene on Insulating Substrates by Simple Rapid Thermal Treatment

The transfer-free synthesis of high-quality, large-area graphene on a given dielectric substrate, which is highly desirable for device applications, remains a significant challenge. In this paper, we report on a simple rapid thermal treatment method for the fast and direct growth of high-quality, large-scale monolayer graphene on a SiO2/Si substrate from solid carbon sources. The stack structure of solid carbon layer/copper film/SiO2 is adopted in the RTT process. The inserted copper film does not only act as an active catalyst for the carbon precursor but also serves as a "filter" that prevents premature carbon dissolution, and thus, contributes to monolayer graphene growth on SiO2/Si. The produced monolayer graphene exhibits high carrier mobility of up to 3000 cm2 V-1s-1 at room temperature and standard half-integer quantum oscillations.

cond-mat.mtrl-sci↗

arXiv2013

Metal Insulator Transition of Cr doped V2O3 calculated by hybrid density functional

The electronic structure of vanadium sesquioxide in its different phases has been calculated using the screened exchange (sX) hybrid functional. The hybrid functional reproduces the electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. A fully relaxed supercell model of Cr-doped V2O3 has a polaronic distortion around the substitutional Cr atoms and this local strain drives the PI-PM transition. The PI phase has a calculated band gap of 0.15eV in good agreement with experiment.

cond-mat.str-el↗