Room Temperature Electron Mobility Research Articles

Chalcogenide perovskite BaZrS3 bulks for thermoelectric conversion with ultra-high carrier mobility and low thermal conductivity

Chalcogenide perovskites are expected to be promising thermoelectric materials, since they not only possess efficient carrier transport and defect tolerance, but also demonstrate unique advantages of high thermodynamic stability, eco-friendly and earth-abundant constituents. Especially, theoretical reports have predicted their “glass-like” thermal conductivities. However, experimental investigation on thermoelectric performances of chalcogenide perovskite BaZrS3 is extremely scarce due to the difficulty in preparing high-quality bulk samples, which originates from the brittle nature, high melting point, and the large difference in melting points between Ba/S and Zr. In this work, pure phase BaZrS3 bulks with high relative density reaching 100 % are realized by optimized sulfurization from low-cost BaZrO3 powders combined with fast spark plasma sintering. A maximum zT value of 0.37 at 623 K in BaZrS3 bulks is achieved, which is the record-high value among the reported sulfide, halide, and hybrid perovskite materials. A room-temperature electron mobility up to 385 cm2V−1s−1 is among the highest values for perovskites due to the high phase purity, dense morphology and corner-sharing ZrS6 octahedral three-dimensional network as effective carrier channels. Meanwhile, a measured low lattice thermal conductivity of 1.11 Wm−1K−1 at 623 K is attributed to the intense phonon scattering from the intrinsic distorted-perovskite structure and the lattice defects by sulfur deficiency. Moreover, the BaZrS3 bulks in this work are stable against moisture/air and high temperature test. This work provides new insights into the fundamental electrical and thermal properties of chalcogenide perovskites, and highlights their great potential in the practical thermoelectric applications.

Low-Temperature Growth of InGaAs Quantum Wells Using Migration-Enhanced Epitaxy.

The growth of InGaAs quantum wells (QWs) epitaxially on InP substrates is of great interest due to their wide application in optoelectronic devices. However, conventional molecular beam epitaxy requires substrate temperatures between 400 and 500 °C, which can lead to disorder scattering, dopant diffusion, and interface roughening, adversely affecting device performance. Lower growth temperatures enable the fabrication of high-speed optoelectronic devices by increasing arsenic antisite defects and reducing carrier lifetimes. This work investigates the low-temperature epitaxial growth of InAs/GaAs short-period superlattices as an ordered replacement for InGaAs quantum wells, using migration-enhanced epitaxy (MEE) with low growth temperatures down to 200-250 °C. The InAs/GaAs multi-quantum wells with InAlAs barriers using MEE grown at 230 °C show good single crystals with sharp interfaces, without mismatch dislocations found. The Raman results reveal that the MEE mode enables the growth of (InAs)4(GaAs)3/InAlAs QWs with excellent periodicity, effectively reducing alloy scattering. The room temperature (RT) photoluminescence (PL) measurement shows the strong PL responses with narrow peaks, revealing the good quality of the MEE-grown QWs. The RT electron mobility of the sample grown in low-temperature MEE mode is as high as 2100 cm2/V∗s. In addition, the photoexcited band-edge carrier lifetime was about 3.3 ps at RT. The high-quality superlattices obtained confirm MEE's effectiveness for enabling advanced III-V device structures at reduced temperatures. This promises improved performance for applications in areas such as high-speed transistors, terahertz imaging, and optical communications.

Two-dimensional carbon allotrope with remarkable electron mobility and tunable band gap under uniaxial strain engineering

Exploring two-dimensional (2D) materials with unique structures and excellent photoelectric properties has always been the foundation content of carbon-based material science and condensed matter physics research. In this work, on the basis of density functional theory, the structural, mechanical, electrical and optical properties of the pure sp2 hybrid 2D carbon allotropes Orth-C14 and Orth-C16 were comprehensively predicted, and the regulatory mechanism of the uniaxial strain on the stability, elastic mechanics and electronic properties were analysed. Orth-C16 and Orth-C14 are semiconductors and metals with extremely narrow bandgaps, respectively. Interestingly, their electronic properties could be tuned to indirect band gap semiconductors, metals or half-metallic states with Dirac cones by applying uniaxial strain. In addition, the extremely low effective mass (0.009 m0) and remarkable room temperature electron mobility (69,708 cm2V-1s-1) of approximately 70 times greater than that of black phosphorene (1100 ∼ 1140 cm2V-1s-1), as well as the strong absorption capacity of visible light, all of these advantages indicate that Orth-C16 has crucial development potential in the field of electronic information and optoelectronics.

Sublimation-based wafer-scale monolayer WS2 formation via self-limited thinning of few-layer WS2.

Atomically-thin monolayer WS2 is a promising channel material for next-generation Moore's nanoelectronics owing to its high theoretical room temperature electron mobility and immunity to short channel effect. The high photoluminescence (PL) quantum yield of the monolayer WS2 also makes it highly promising for future high-performance optoelectronics. However, the difficulty in strictly growing monolayer WS2, due to its non-self-limiting growth mechanism, may hinder its industrial development because of the uncontrollable growth kinetics in attaining the high uniformity in thickness and property on the wafer-scale. In this study, we report a scalable process to achieve a 4 inch wafer-scale fully-covered strictly monolayer WS2 by applying the in situ self-limited thinning of multilayer WS2 formed by sulfurization of WOx films. Through a pulsed supply of sulfur precursor vapor under a continuous H2 flow, the self-limited thinning process can effectively trim down the overgrown multilayer WS2 to the monolayer limit without damaging the remaining bottom WS2 monolayer. Density functional theory (DFT) calculations reveal that the self-limited thinning arises from the thermodynamic instability of the WS2 top layers as opposed to a stable bottom monolayer WS2 on sapphire above a vacuum sublimation temperature of WS2. The self-limited thinning approach overcomes the intrinsic limitation of conventional vapor-based growth methods in preventing the 2nd layer WS2 domain nucleation/growth. It also offers additional advantages, such as scalability, simplicity, and possibility for batch processing, thus opening up a new avenue to develop a manufacturing-viable growth technology for the preparation of a strictly-monolayer WS2 on the wafer-scale.

Intrinsic carrier mobility limits in the transparent bipolar semiconductor CuInO2

The delafossite semiconductor CuInO2 has shown great potential in transparent electronics for its bipolar dopability. However, little is known about the limiting factors about its carrier mobility, which impedes its further development. Applying abinitio Boltzmann transport formalism, here we calculate the intrinsic, phonon-limited carrier mobility of CuInO2 and study its carrier–phonon coupling mechanisms. The calculated room-temperature electron and hole mobilities along the in-plane direction are μe=97.6 cm2V−1s−1 and μh=1.4 cm2V−1s−1, respectively. We find that the electron mobility is limited by the combination of acoustic phonons and polar longitudinal optical (LO) phonons, while the hole mobility is mainly limited by carrier–acoustic phonon scattering. We further show that the electron effective mass and bandgap of CuInO2 can be tuned through strain engineering for improved carrier transport properties. Our work uncovers the underlying factors that govern the intrinsic carrier mobility of the transparent bipolar semiconductor CuInO2 and sheds light on the design and exploration of bipolar conducting transparent conductive oxides (TCOs) based on delafossite semiconductors.

Doping the Undopable: Hybrid Molecular Beam Epitaxy Growth, n-Type Doping, and Field-Effect Transistor Using CaSnO3.

The alkaline earth stannates are touted for their wide band gaps and the highest room-temperature electron mobilities among all of the perovskite oxides. CaSnO3 has the highest measured band gap in this family and is thus a particularly promising ultrawide band gap semiconductor. However, discouraging results from previous theoretical studies and failed doping attempts had described this material as "undopable". Here we redeem CaSnO3 using hybrid molecular beam epitaxy, which provides an adsorption-controlled growth for the phase-pure, epitaxial, and stoichiometric CaSnO3 films. By introducing lanthanum (La) as an n-type dopant, we demonstrate the robust and predictable doping of CaSnO3 with free electron concentrations, n3D, from 3.3 × 1019 cm-3 to 1.6 × 1020 cm-3. The films exhibit a maximum room-temperature mobility of 42 cm2 V-1 s-1 at n3D = 3.3 × 1019 cm-3. Despite having a comparable radius as the host ion, La expands the lattice parameter. Using density functional calculations, this effect is attributed to the energy gain by lowering the conduction band upon volume expansion. Finally, we exploit robust doping by fabricating CaSnO3-based field-effect transistors. The transistors show promise for CaSnO3's high-voltage capabilities by exhibiting low off-state leakage below 2 × 10-5 mA/mm at a drain-source voltage of 100 V and on-off ratios exceeding 106. This work serves as a starting point for future studies on the semiconducting properties of CaSnO3 and many devices that could benefit from CaSnO3's exceptionally wide band gap.

Low Al-content n-type Al[formula omitted]Ga[formula omitted]N layers with a high-electron-mobility grown by hot-wall metalorganic chemical vapor deposition

In this work, we demonstrate the capability of the hot-wall metalorganic chemical vapor deposition to deliver high-quality n-AlxGa1−xN (x = 0–0.12, [Si] = 1×1017 cm−3) epitaxial layers on 4H-SiC(0001). All layers are crack-free, with a very small root mean square roughness (0.13–0.25 nm), homogeneous distribution of Al over film thickness and a very low unintentional incorporation of oxygen at the detection limit of 5×1015 cm−3 and carbon of 2×1016 cm−3. Edge type dislocations in the layers gradually increase with increasing Al content while screw dislocations only raise for x above 0.077. The room temperature electron mobility of the n-AlxGa1−xN remain in the range of 400–470 cm2/(V.s) for Al contents between 0.05 and 0.077 resulting in comparable or higher Baliga figure of merit with respect to GaN, and hence demonstrating their suitability for implementation as drift layers in power device applications. Further increase in Al content is found to result in significant deterioration of the electrical properties.

Terrace Engineering of the Buffer Layer: Laying the Foundation of Thick GaN Drift Layer on Si Substrates

AbstractVertical GaN‐on‐Si devices are promising for the next‐generation high‐voltage power electronics with low cost and high efficiency. However, their applications are impeded by the limited thickness of crack‐free GaN layers and high threading dislocation density (TDD) in the layer. Buffer layers are crucial for stress control while they usually behave with poor surface morphology, which causes early stress relaxation in GaN and limited thickness. Hereby, a terrace engineering approach for the buffer layers is proposed. Through tuning the supersaturation ratio, the terrace width can be manipulated and an atomically smooth AlGaN buffer layer can be realized, which effectively reduces the compressive stress relaxation and provides a firm foundation for thick GaN growth. As a result, a 7.5 µm thick GaN drift layer with TDD as low as 8.6 × 107 cm−2 is achieved on Si substrates. The room temperature electron mobility of the GaN drift layer can be raised up to 1210 cm2 V−1 s−1. The fabricated PiN diode shows a high breakdown voltage of 1058 V as well as a high on/off ratio of 1012. This work thus truly demonstrates the potential of high‐performance and low‐cost GaN‐based electronic as well as optoelectronic devices on Si platforms.

Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions.

Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of long-range electrostatics, we develop a general approach to the calculation of electron-phonon couplings in two-dimensional materials. We show that the nonanalytic behavior of the electron-phonon matrix elements depends on the Wannier gauge, but that a missing Berry connection restores invariance to quadrupolar order. We showcase these contributions in a MoS_{2} monolayer, calculating intrinsic drift and Hall mobilities with precise Wannier interpolations. We also find that the contributions of dynamical quadrupoles to the scattering potential are essential, and that their neglect leads to errors of 23% and 76% in the room-temperature electron and hole Hall mobilities, respectively.

Mg Doping of N-Polar, In-Rich InAlN

Metal organic chemical vapor deposition was used to grow N-polar In0.63Al0.37N on sapphire substrates. P-doping was provided by a precursor flow of Cp2Mg between 0 and 130 nmol/min, reaching a Cp2Mg/III ratio of 8.3 × 10-3. The grain structure of 360 nm thick InAlN was spoiled by pits after introducing a flow of CP2Mg at 30 nmol/min. The surface quality was improved with a flow of 80 nmol/min; however, detrimental deterioration appeared at 130 nmol/min. This correlated with the XRD shape and determined density of dislocations, indicating a phase separation at the highest flow. Degenerated n-type conduction and a free carrier concentration of ~1019 cm-3 were determined in all samples, with a minor compensation observed at a CP2Mg flow of 30 nmol/min. The room temperature (RT) electron mobility of ~40 cm2/Vs of the undoped sample was reduced to ~6 and ~0.3 cm2/Vs with a CP2Mg flow of 30 and 80 nmol/min, respectively. Scattering at ionized acceptor/donor Mg-related levels is suggested. RT photoluminescence showed a red shift of 0.22 eV from the virgin 1.73 eV peak value with Mg doping. Mobility degradation was found to be the main factor by InAlN resistivity determination, which increased by two orders of magnitude, approaching ~0.5 Ωcm, at the highest Cp2Mg flow.

First-principles study of electronic and optical properties of NH3-adsorbed Sc2CO2 monolayer and its application in gas sensors

Two-dimensional Sc2CO2 MXene materials have been considered highly potential for gas capture and gas sensor applications. In this study, the adsorption behaviors of small molecules such as NH3, SO3, O2, H2CO and C2H4 on Sc2CO2 monolayer were investigated using first-principles methods. Our results demonstrate the preferential adsorption of NH3 over other species with adsorption energies as high as −0.55 eV. And Sc2CO2 is transformed from an indirect bandgap semiconductor to a direct bandgap semiconductor after NH3 adsorption, and the appropriate band gap makes it potential for light absorption and photodetection. In addition, the carrier mobility of Sc2CO2 monolayer is significantly enhanced by adsorption, making it easy to detect changes in resistance. The room-temperature electron mobilities of NH3-adsorbed Sc2CO2 along armchair and zigzag directions are predicted to be as high as 16.75 × 103 and 13.19 × 103 cm2V−1S−1, while the room-temperature hole mobilities along armchair and zigzag directions are determined to be 10.77 × 103 and 11.09 × 103 cm2V−1S−1, respectively. According to the present results, Sc2CO2 monolayer is expected to be promising for the design and application of efficient NH3 gas sensor devices with high selectivity, high sensitivity and low recovery time through analytical methods based on optical and/or electronic responses.

Bulk single crystals and physical properties of β-(AlxGa1−x)2O3 (x = 0–0.35) grown by the Czochralski method

We have systematically studied the growth, by the Czochralski method, and basic physical properties of a 2 cm and 2 in. diameter bulk β-(AlxGa1−x)2O3 single crystal with [Al] = 0–35 mol. % in the melt in 5 mol. % steps. The segregation coefficient of Al in the Ga2O3 melt of 1.1–1.2 results in a higher Al content in the crystals than in the melt. The crystals were also co-doped with Si or Mg. [Al] = 30 mol. % in the melt (33–36 mol. % in the crystals) seems to be a limit for obtaining bulk single crystals of high structural quality suitable for homoepitaxy. The crystals were either semiconducting (no intentional co-dopants with [Al] = 0–30 mol. % and Si-doped with [Al] = 15–20 mol. %), degenerately semiconducting (Si-doped with [Al] ≤ 15 mol. %), or semi-insulating ([Al] ≥ 25 mol. % and/or Mg-doped). The full width at half maximum of the rocking curve was 30–50 arcsec. The crystals showed a linear but anisotropic decrease in all lattice constants and a linear increase in the optical bandgap (5.6 eV for [Al] = 30 mol. %). The room temperature electron mobility at similar free electron concentrations gradually decreases with [Al], presumably due to enhanced scattering at phonons as the result of a larger lattice distortion. In Si co-doped crystals, the scattering is enhanced by ionized impurities. Measured electron mobilities and bandgaps enabled to estimate the Baliga figure of merit for electronic devices.

Putting High-Index Cu on the Map for High-Yield, Dry-Transferred CVD Graphene.

Reliable, clean transfer and interfacing of 2D material layers are technologically as important as their growth. Bringing both together remains a challenge due to the vast, interconnected parameter space. We introduce a fast-screening descriptor approach to demonstrate holistic data-driven optimization across the entirety of process steps for the graphene-Cu model system. We map the crystallographic dependences of graphene chemical vapor deposition, interfacial Cu oxidation to decouple graphene, and its dry delamination across inverse pole figures. Their overlay enables us to identify hitherto unexplored (168) higher index Cu orientations as overall optimal orientations. We show the effective preparation of such Cu orientations via epitaxial close-space sublimation and achieve mechanical transfer with a very high yield (>95%) and quality of graphene domains, with room-temperature electron mobilities in the range of 40000 cm2/(V s). Our approach is readily adaptable to other descriptors and 2D material systems, and we discuss the opportunities of such a holistic optimization.

First-principles study on the structure and electronic properties of M2CSx (M = Sc, Ti, Y, Zr and Hf, x = 1, 2).

Two-dimensional (2D) transition metal carbides/nitrides, known as MXenes, have attracted extensive attention due to their rich elemental composition and diverse surface chemistry. In this study, the crystal structure, electronic, mechanical, and electronic transport properties of M2CSx (M = Sc, Ti, Y, Zr, and Hf, x = 1, 2) were investigated by density functional theory (DFT). Our results showed that the studied M2CSx except Y2CS2 are thermodynamically, dynamically, thermally, and mechanically stable. The p-d hybridization between the M-d state and the C/S-p state of M2CS is stronger than that of the corresponding M2CS2. However, the antibonding state would appear near the Fermi level and thus reduce the thermal stability of the material due to the introduction of sulfur vacancies in the Y-free MXenes studied. In contrast, sulfur vacancies would significantly enhance the bonding states of Y-C and Y-S bonds and improve the stability of Y2CSx. This provides an explanation for the experimentally observed formation of non-stoichiometric Ti2CS1.2. The room-temperature electron mobilities of semiconductor Sc2CS (Y2CS) along the x and y directions were determined to be 232.59 (818.51) and 628.22 (552.55) cm2 V-1 s-1, and the room-temperature hole mobilities are only 88.32 (1.64) and 61.75 (17.80) cm2 V-1 s-1. This work is expected to provide theoretical insights for the preparation and application of S-terminated MXenes.

High-Mobility Naphthalene Diimide Derivatives Revealed by Raman-Based In Silico Screening.

Charge transport in crystalline organic semiconductors (OSCs) is considerably hindered by low-frequency vibrations introducing dynamic disorder in the charge transfer integrals. Recently, we have shown that the contributions of various vibrational modes to the dynamic disorder correlate with their Raman intensities and suggested a Raman-based approach for estimation of the dynamic disorder and search for potentially high-mobility OSCs. In the present paper, we showcase this approach by revealing the highest-mobility OSC(s) in two series of crystalline naphthalene diimide derivatives bearing alkyl or cycloalkyl substituents. In contrast to our previous studies, Raman spectra are not measured, but are instead calculated using periodic DFT. As a result, an OSC with a potentially high charge mobility is revealed in each of the two series, and further mobility calculations corroborate this choice. Namely, for the naphthalene diimide derivatives with butyl and cyclopentyl substituents, the estimated room-temperature isotropic electron mobilities are as high as 6 and 15 cm2 V-1 s-1, respectively, in the latter case even exceeding 20 cm2 V-1 s-1 in a two-dimensional plane. Thus, our results highlight the potential of using the calculated Raman spectra to search for high-mobility crystalline OSCs and reveal two promising OSCs, which were previously overlooked.

(Digital Presentation) Scalable Growth of Transition Metal Dichalcogenides for Next-Generation Nanoelectronics

Alternative channel materials for future ultra-scaled electronic devices have been intensively pursued nowadays since the feature size of silicon-based transistors has been scaled down to their physical limit. Atomically-thin semiconducting transitional metal dichalcogenides (TMDCs) including WS2, MoS2, WSe2, MoSe2, e. have shown a lot of unique properties compared to their bulk crystals, such as indirect-to-direct bandgap transitions, strong spin-orbit coupling and valley polarization. In particular, monolayer WS2 has shown the highest theoretical room temperature electron mobility among other semiconducting TMDCs as a result of its low effective mass. Combined with the large exciton/trion binding energy with high photoluminescence quantum yield, monolayer WS2 is a strong candidate as a potential channel material for high-efficiency optoelectronic applications.However, it is still challenging to grow wafer-sized, highly uniform and strictly monolayer TMDCs continuous film through the conventional chemical vapor deposition (CVD) due to the uncontrollable growth kinetics. The evaporation rates and amounts of the heated precursors are uncontrollable because the saturation vapor pressure of the precursor is exponentially dependent on the temperature inside the furnace. The sulfurized film is thus consisted of a mixture of monolayer, bilayer and multiple layers of TMDCs. The film with such unreproducible quality is not applicable for real industrial applications.In this work, we provide a self-limiting growth strategy based on modified CVD process to prepare the wafer-sized monolayer TMDCs. Theoretical simulations were performed to understand the fundamental thermodynamically mechanism of the strictly monolayer growth. The property-variation in TMDCs due to difference in electronic structure between different layers of TMDCs can be significantly reduced based on this new approach. The following figure indicates that the PL spectra detected from different spots (spot 1 to 5) of the WS2 film. All spectra measured from the 4'' wafer-sized sample show characteristics unique to monolayer WS2. This poses a reliable route for the growth of large-area monolayer TMDCs, which is essential for their reliable and robust applications in nanoelectronic devices. Figure 1

(Digital Presentation) Scalable Growth of Transition Metal Dichalcogenides for Next-Generation Nanoelectronics

Atomically-thin semiconducting transitional metal dichalcogenides (TMDCs) are promising channel materials for future ultra-scaled electronic devices due to their high electron mobility attained at sub-nanometer thickness. In particular, monolayer WS2 has shown the highest theoretical room temperature electron mobility among other semiconducting TMDCs as a result of its low effective mass. However, it is still challenging to grow large-area and strictly monolayer WS2 through the conventional chemical vapor deposition (CVD) due to the uncontrollable growth kinetics. In this work, we provide a modified CVD process to prepare the uniform and large-area monolayer TMDCs. Theoretical simulations were performed to understand the fundamental thermodynamically mechanism of the monolayer growth. The property-variation in TMDCs due to difference in electronic structure between different layers of TMDCs can be significantly reduced based on this new approach. This poses a reliable route for the scalable growth of monolayer TMDCs, which is essential for their reliable applications in nanoelectronic devices.

High-density polarization-induced 2D electron gases in N-polar pseudomorphic undoped GaN/Al0.85Ga0.15N heterostructures on single-crystal AlN substrates

The polarization difference and band offset between Al(Ga)N and GaN induce two-dimensional (2D) free carriers in Al(Ga)N/GaN heterojunctions without any chemical doping. A high-density 2D electron gas (2DEG), analogous to the recently discovered 2D hole gas in a metal-polar structure, is predicted in a N-polar pseudomorphic GaN/Al(Ga)N heterostructure on unstrained AlN. We report the observation of such 2DEGs in N-polar undoped pseudomorphic GaN/AlGaN heterostructures on single-crystal AlN substrates by molecular beam epitaxy. With a high electron density of ∼4.3 ×1013/cm2 that maintains down to cryogenic temperatures and a room temperature electron mobility of ∼450 cm2/V s, a sheet resistance as low as ∼320 Ω/◻ is achieved in a structure with an 8 nm GaN layer. These results indicate significant potential of AlN platform for future high-power RF electronics based on N-polar III-nitride high electron mobility transistors.

Intrinsic electron transport in monolayer MoSi2N4 and WSi2N4

We systematically studied the intrinsic electron transport of the recently fabricated two-dimensional (2D) monolayer MoSi2N4 and WSi2N4 (belong to the MA2Z4 family, where M is a transition metal; A is Si or Ge; and Z is N, P, or As) by using the Boltzmann transport theory with the scattering rates calculated from first-principles calculations. It is found that both materials have moderate room temperature electron mobility of 87 cm2/V s for MoSi2N4 and 119 cm2/V s for WSi2N4. Our detailed analysis shows that their electron mobility difference is attributed to the different average effective mass. Moreover, by comparing studies with monolayer MoS2 and WS2, we reveal that the polar optical phonon pattern of MoSi2N4 and WSi2N4 is governed by the antiparallel silicon–nitrogen bond oscillation, different from MoS2 and WS2, in which is governed by the antiparallel transition metal–sulfur bond oscillation. This feature is arising from the large electronegativity difference between N and Si. Nitrogen has the fourth largest electronegativity, so it always tends to attract plenty of electrons from Si and thus Si has a large Born effective charge, thereby resulting in strong Fröhlich interaction. We further found that all the 2D semiconducting MA2Z4 have large Born effective charges, thereby indicating a generally strong electron–phonon coupling strength.

Steady-state and transient electronic transport properties of β-(Al x Ga1–x )2O3/Ga2O3 heterostructures: An ensemble Monte Carlo simulation

The steady-state and transient electron transport properties of β-(Al x Ga1−x )2O3/Ga2O3 heterostructures were investigated by Monte Carlo simulation with the classic three-valley model. In particular, the electronic band structures were acquired by first-principles calculations, which could provide precise parameters for calculating the transport properties of the two-dimensional electron gas (2DEG), and the quantization effect was considered in the Γ valley with the five lowest subbands. Wave functions and energy eigenvalues were obtained by iteration of the Schrödinger–Poisson equations to calculate the 2DEG scattering rates with five main scattering mechanisms considered. The simulated low-field electron mobilities agree well with the experimental results, thus confirming the effectiveness of our models. The results show that the room temperature electron mobility of the β-(Al0.188Ga0.812)2O3/Ga2O3 heterostructure at 10 kV⋅cm−1 is approximately 153.669 cm2⋅V−1⋅s−1, and polar optical phonon scattering would have a significant impact on the mobility properties at this time. The region of negative differential mobility, overshoot of the transient electron velocity and negative diffusion coefficients are also observed when the electric field increases to the corresponding threshold value or even exceeds it. This work offers significant parameters for the β-(Al x Ga1−x )2O3/Ga2O3 heterostructure that may benefit the design of high-performance β-(Al x Ga1−x )2O3/Ga2O3 heterostructure-based devices.