Metal-bonded perovskite lead hydride with phonon-mediated superconductivity exceeding 46 K under ambient pressure.

In the search for high-temperature superconductivity in hydrides, a plethora of multi-hydrogen superconductors have been theoretically predicted, and some have been synthesized experimentally under ultrahigh pressures of several hundred GPa. However, the impracticality of these high-pressure methods has been a persistent issue. In response, we propose a new approach to achieve high-temperature superconductivity under ambient pressure by implanting hydrogen into lead to create a stable few-hydrogen binary perovskite, Pb4H. This approach diverges from the popular design methodology of multi-hydrogen covalent high critical temperature (Tc) superconductors under ultrahigh pressure. By solving the anisotropic Migdal-Eliashberg equations, we demonstrate that perovskite Pb4H presents a phonon-mediated superconductivity exceeding 46 K with inclusion of spin-orbit coupling, which is six times higher than that of bulk Pb (7.22 K) and comparable to that of MgB2, the highestTcachieved experimentally at ambient pressure under the Bardeen, Cooper, and Schrieffer framework. The highTccan be attributed to the strong electron-phonon coupling strength of 2.45, which arises from hydrogen implantation in lead that induces several high-frequency optical phonon modes with a relatively large phonon linewidth resulting from H atom vibration. The metallic-bonding in perovskite Pb4H not only improves the structural stability but also guarantees better ductility than the widely investigated multi-hydrogen, iron-based and cuprate superconductors. These results suggest that there is potential for the exploration of new high-temperature superconductors under ambient pressure and may reignite interest in their experimental synthesis in the near future.

Enhancement for phonon-mediated superconductivity up to 37 K in few-hydrogen metal-bonded layered magnesium hydride under atmospheric pressure.

The discovery of superconductivity in layered MgB2 has renewed interest in the search for high-temperature conventional superconductors, leading to the synthesis of numerous hydrogen-dominated materials with high critical temperatures (Tc) under high pressures. However, achieving a high-Tc superconductor under ambient pressure remains a challenging goal. In this study, we propose a novel approach to realize a high-temperature superconductor under ambient pressure by introducing a hexagonal H monolayer into the hexagonal close-packed magnesium lattice, resulting in a new and stable few-hydrogen metal-bonded layered magnesium hydride (Mg4)2H1. This compound exhibits superior ductility compared to multi-hydrogen, cuprate, and iron-based superconductors due to its metallic bonding. Our unconventional strategy diverges from the conventional design principles used in hydrogen-dominated covalent high-temperature superconductors. Using anisotropic Migdal-Eliashberg equations, we demonstrate that the stable (Mg4)2H1 compound is a typical phonon-mediated superconductor, characterized by strong electron-phonon coupling and an excellent Tc of 37 K under ambient conditions, comparable to that of MgB2. Our findings not only present a new pathway for exploring high-temperature superconductors but also provide valuable insights for future experimental synthesis endeavors.

Broken-gap type-III band alignment in monolayer halide perovskite/antiperovskite oxide van der Waals heterojunctions.

The integration of halide perovskites with other functional materials provides a new platform for applications beyond photovoltaics, which has been realized in experiments. Here, through first-principles methods, we explore the possibility of constructing halide perovskite/antiperovskite oxide van der Waals heterostructures (vdWHs) for the first time with monolayers Rb2CdCl4 and Ba4OSb2 as representative compounds. Our calculation results reveal that the Rb2CdCl4/Ba4OSb2 vdWHs have negative binding energies and their most stable stacking possesses a rare type-III band alignment with a broken gap, which is highly promising for tunnel field-effect transistor (TFET) applications. Moreover, their electronic features can be further tuned by applying strain or an external electric field. Specifically, compressive strain can enlarge the tunneling window, while tensile strain can realize a type-III to type-II band alignment transformation. Therefore, our work provides fundamental insights into the electronic properties of Rb2CdCl4/Ba4OSb2 vdWHs and paves the way for the design and fabrication of future halide perovskite/antiperovskite-based TFETs.

Added value of histogram analysis of ADC in predicting radiation-induced temporal lobe injury of patients with nasopharyngeal carcinoma treated by intensity-modulated radiotherapy.

BACKGROUND: This study evaluated the predictive potential of histogram analysis derived from apparent diffusion coefficient (ADC) maps in radiation-induced temporal lobe injury (RTLI) of nasopharyngeal carcinoma (NPC) after intensity-modulated radiotherapy (IMRT). RESULTS: Pretreatment diffusion-weighted imaging (DWI) of the temporal lobes of 214 patients with NPC was retrospectively analyzed to obtain ADC histogram parameters. Of the 18 histogram parameters derived from ADC maps, 7 statistically significant variables in the univariate analysis were included in the multivariate logistic regression analysis. The final best prediction model selected by backward stepwise elimination with Akaike information criteria as the stopping rule included kurtosis, maximum energy, range, and total energy. A Rad-score was established by combining the four variables, and it provided areas under the curve (AUCs) of 0.95 (95% confidence interval [CI] 0.91-0.98) and 0.89 (95% CI 0.81-0.97) in the training and validation cohorts, respectively. The combined model, integrating the Rad-score with the T stage (p = 0.02), showed a favorable prediction performance in the training and validation cohorts (AUC = 0.96 and 0.87, respectively). The calibration curves showed a good agreement between the predicted and actual RTLI occurrences. CONCLUSIONS: Pretreatment histogram analysis of ADC maps and their combination with the T stage showed a satisfactory ability to predict RTLI in NPC after IMRT.

Pressure-Induced Indirect-Direct Bandgap Transition of CsPbBr3 Single Crystal and Its Effect on Photoluminescence Quantum Yield.

Despite extensive study, the bandgap characteristics of lead halide perovskites are not well understood. Usually, these materials are considered as direct bandgap semiconductors, while their photoluminescence quantum yield (PLQY) is very low in the solid state or single crystal (SC) state. Some researchers have noted a weak indirect bandgap below the direct bandgap transition in these perovskites. Herein, application of pressure to a CsPbBr3 SC and first-principles calculations reveal that the nature of the bandgap becomes more direct at a relatively low pressure due to decreased dynamic Rashba splitting. This effect results in a dramatic PLQY improvement, improved more than 90 times, which overturns the traditional concept that the PLQY of lead halide perovskite SC cannot exceed 10%. Application of higher pressure transformed the CsPbBr3 SC into a pure indirect bandgap phase, which can be maintained at near-ambient pressure. It is thus proved that lead halide perovskites can induce a phase transition between direct and indirect bandgaps. In addition, distinct piezochromism is observed for a perovskite SC for the first time. This work provides a novel framework to understand the optoelectronic properties of these important materials.

Identification of twist-angle-dependent excitons in WS2/WSe2 heterobilayers.

Stacking atomically thin films enables artificial construction of van der Waals heterostructures with exotic functionalities such as superconductivity, the quantum Hall effect, and engineered light-matter interactions. In particular, heterobilayers composed of monolayer transition metal dichalcogenides have attracted significant interest due to their controllable interlayer coupling and trapped valley excitons in moiré superlattices. However, the identification of twist-angle-modulated optical transitions in heterobilayers is sometimes controversial since both momentum-direct (K-K) and -indirect excitons reside on the low energy side of the bright exciton in the monolayer constituents. Here, we attribute the optical transition at ∼1.35 eV in the WS2/WSe2 heterobilayer to an indirect Γ-K transition based on a systematic analysis and comparison of experimental photoluminescence spectra with theoretical calculations. The exciton wavefunction obtained by the state-of-the-art GW-Bethe-Salpeter equation approach indicates that both the electron and hole of the excitons are contributed by the WS2 layer. Polarization-resolved k-space imaging further confirms that the transition dipole moment of this optical transition is dominantly in-plane and is independent of the twist angle. The calculated absorption spectrum predicts that the so-called interlayer exciton peak coming from the K-K transition is located at 1.06 eV, but with a much weaker amplitude. Our work provides new insight into the steady-state and dynamic properties of twist-angle-dependent excitons in van der Waals heterostructures.

A MRI-based radiomics model predicting radiation-induced temporal lobe injury in nasopharyngeal carcinoma.

OBJECTIVES: To develop and validate a radiomics-based model for predicting radiation-induced temporal lobe injury (RTLI) in nasopharyngeal carcinoma (NPC) by pretreatment MRI of the temporal lobe. METHODS: A total of 216 patients with diagnosed NPC were retrospectively reviewed. Patients were randomly allocated to the training (n = 136) and the validation cohort (n = 80). Radiomics features were extracted from pretreatment contrast-enhanced T1- or fat-suppressed T2 weighted MRI. A radiomics signature was generated by the least absolute shrinkage and selection operator (LASSO) regression algorithm, Pearson correlation analysis, and univariable logistic analysis. Clinical features were selected with logistic regression analysis. Multivariable logistic regression analysis was conducted to develop three models for RTLI prediction in the training cohort: namely radiomics signature, clinical variables, and clinical-radiomics parameters. A radiomics nomogram was used and assessed with respect to calibration, discrimination, reclassification, and clinical application. RESULTS: The radiomics signature, composed of two radiomics features, was significantly associated with RTLI. The proposed radiomics model demonstrated favorable discrimination in both the training (AUC, 0.89) and the validation cohort (AUC, 0.92), outperforming the clinical prediction model (p < 0.05). Combining radiomics and clinical features, higher AUCs were achieved (AUC, 0.93 and 0.95), as well as a better calibration and improved accuracy of the prediction of RTLI. The clinical-radiomics model showed also excellent performance in predicting RTLI in different clinical-pathologic subgroups. CONCLUSION: A radiomics model derived from pretreatment MRI of the temporal lobe showed persuasive performance for predicting radiation-induced temporal lobe injury in nasopharyngeal carcinoma. KEY POINTS: • Radiomics features from pretreatment MRI are associated with radiation-induced temporal lobe injury in nasopharyngeal carcinoma. • The radiomics model shows better predictive performance than a clinical model and was similar to a clinical-radiomics model. • A clinical-radiomics model shows excellent performance in the prediction of radiation-induced temporal lobe injury in different clinical-pathologic subgroups.

2D Graphene-Like Pb-Free Perovskite Semiconductor CsSb(Br1-xIx)4 with Quasi-linear Electronic Dispersion and Direct Bandgap Close to Germanium.

Thanks to its ultrahigh carrier mobility (∼104-105 cm2 V-1 s-1), graphene shows tremendous application potential in nanoelectronics, but it cannot be applied in effective field-effect transistors (FETs) because of its intrinsic gapless band structure. Thus, introducing a bandgap for graphene is a prerequisite to realize an FET for logic applications. Herein, through first-principles GW calculations, we have predicted a series of novel Dion-Jacobson (DJ) phase halide perovskite semiconductors CsSb(Br1-xIx)4 (x = 0, 0.5, 1) with the quasi-linear (graphene-like) band edge dispersion; as the best one of which, CsSbBr2I2 exhibits a direct bandgap (0.52 eV) as well as a quasi-linear electronic dispersion, yielding an ultrasmall carrier effective mass (0.03 m0) and a high estimated carrier mobility (5 × 103 cm2 V-1 s-1). This gives a significant reference to the exploration of semiconductors with excellent transport properties. Moreover, our calculations also implicate that the DJ perovskites CsSb(Br1-xIx)4 (x = 0, 0.25, 0.5, 0.75, 1) show soft and anisotropic mechanical characteristics as well as excellent electronic, transport, and optical properties, which demonstrate their multifunctional application in infrared optoelectronic, high-speed electronics, and photovoltaics.

High hydrogen production in the InSe/MoSi2N4 van der Waals heterostructure for overall water splitting.

Very recently, the septuple-atomic-layer MoSi2N4 has been successfully synthesized by a chemical vapor deposition method. However, pristine MoSi2N4 exhibits some shortcomings, including poor visible-light harvesting capability and a low separation rate of photo-excited electron-hole pairs, when it is applied in water splitting to produce hydrogen. Fortunately, we find that MoSi2N4 can be considered as a good co-catalyst to be stacked with InSe forming an efficient heterostructure photocatalyst. Here, the electronic and photocatalytic properties of the two-dimensional (2D) InSe/MoSi2N4 heterostructure have been systematically investigated by density functional theory for the first time. The results demonstrate that 2D InSe/MoSi2N4 has a type-II band alignment with a favourable direct bandgap of 1.61 eV and exhibits suitable band edge positions for overall water splitting. Particularly, 2D InSe/MoSi2N4 has high electron mobility (104 cm2 V-1 s-1) and shows a noticeable optical absorption coefficient (105 cm-1) in the visible-light region of the solar spectrum. These brilliant properties declare that 2D InSe/MoSi2N4 is a potential photocatalyst for overall water splitting.

Structure-Composition-Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design.

The alloy strategy through the A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorbers, the inorganic antiperovskite family has recently been reported to exhibit excellent optoelectronic properties. However, the current reports on the design of antiperovskite alloys are rare. In this work, we investigated the previously overlooked electronic property (e.g., conduction band convergence), static dielectric constant, and exciton binding energy in inorganic antiperovskite nitrides by first-principles calculations. Then, we revealed a linear relationship between the tolerance factor and various physical quantities. Guided by the established structure-composition-property relationship in six antiperovskite nitrides X3NA (X2+ = Mg2+, Ca2+, Sr2+; A3- = P3-, As3-, Sb3-, Bi3-), for the first time, we designed a promising antiperovskite alloy Mg3NAs0.5Bi0.5 with a quasi-direct band gap of 1.402 eV. Finally, we made a comprehensive comparison between antiperovskite nitrides and conventional halide perovskites for pointing out the future direction for device applications.

Layered Dion-Jacobson-Type Chalcogenide Perovskite CsLaM2X7 (M = Ta/Nb; X = S/Se) with a Narrow Band Gap of ∼1 eV as a Promising Rear Cell for All-Perovskite Tandem Solar Cells.

Perovskite-perovskite tandem solar cells have bright prospects to improve the power conversion efficiency (PCE) beyond the Shockley-Queisser (SQ) limit of single-junction solar cells. The star lead-based halide perovskites are well-recognized as suitable candidates for the front cell, thanks to their suitable band gap (∼1.8 eV), strong optical absorption, and high certified PCE. However, the toxicity of lead for the front cell and the lack of a narrow band gap (∼1.1 eV) for the rear cell seriously restrict the development of the two-junction tandem cell. To break through this bottleneck, a novel Dion-Jacobson (DJ)-type (n = 2) chalcogenide perovskite CsLaM2X7 (M = Ta, Nb; X = S, Se) has been found based on the powerful first-principles and advanced many-body perturbation GW calculations. Their excellent electronic, transport, and optical properties can be summarized as follows. (1) They are stable and environmentally friendly lead-free materials. (2) The direct band gap of CsLaTa2Se7 (0.96-1.10 eV) is much smaller than those of lead-based halide perovskites and very suitable for the rear cell in the two-junction tandem cell. (3) The carrier mobility in CsLaTa2Se7 reaches 1.6 × 103 cm2 V-1 s-1 at room temperature. (4) The absorption coefficients (3-5 × 105 cm-1) are 1 order higher than that of Si (104 cm-1). (5) The estimated PCEs of the Cs2Sb2Br8-CsLaTa2Se7 tandem cell (33.3%) and the concentrator solar cell (35.8% in 100 suns) are higher than those of the best recorded GaAs-Si tandem cell (32.8%) and the perovskite-perovskite tandem solar cell (24.8%). These energetic results strongly demonstrate that the novel lead-free chalcogenide perovskites CsLaM2X7 are good candidates for the rear cell of tandem cells.

Tellurium Nanowire Gate-All-Around MOSFETs for Sub-5 nm Applications.

The nanowire (NW) and gate-all-around (GAA) technologies are regarded as the ultimate solutions to sustain Moore's law benefitting from the exceptional gate control ability. Herein, we conduct a comprehensive ab initio quantum transportation calculation at different diameters (single trigonal-tellurium NW (1Te) and three trigonal-tellrium NW (3Te)) sub-5 nm tellurium (Te) GAA NW metal-oxide-semiconductor field-effect transistors (MOSFETs). The results claim that the performance of 1Te FETs is superior to that of 3Te FETs. Encouragingly, the single Te (1Te) n-type MOSFET with 5 nm gate length achieves International Technology Roadmap for Semiconductors (ITRS) high-performance (HP) and low-dissipation (LP) goals simultaneously. Especially, the HP on-state current reaches 6479 µA/µm, 7 times higher than the goal (900 µA/µm). Moreover, the subthreshold swing of the n-type 1Te FETs even hits a thermionic limit of 60 mV/dec. In terms of the spin-orbit coupling effect, the drain currents of devices are further improved, particularly the p-type Te FETs can also achieve the ITRS HP goal. Hence, the GAA Te MOSFETs provide a feasible approach for state-of-the-art sub-5 nm device applications.

Prognostic and predictive value of radiomics features at MRI in nasopharyngeal carcinoma.

PURPOSE: To explore the value of MRI-based radiomics features in predicting risk in disease progression for nasopharyngeal carcinoma (NPC). METHODS: 199 patients confirmed with NPC were retrospectively included and then divided into training and validation set using a hold-out validation (159: 40). Discriminative radiomic features were selected with a Wilcoxon signed-rank test from tumors and normal masticatory muscles of 37 NPC patients. LASSO Cox regression and Pearson correlation analysis were applied to further confirm the differential expression of the radiomic features in the training set. Using the multiple Cox regression model, we built a radiomic feature-based classifier, Rad-Score. The prognostic and predictive performance of Rad-Score was validated in the validation cohort and illustrated in all included 199 patients. RESULTS: We identified 1832 differentially expressed radiomic features between tumors and normal tissue. Rad-Score was built based on one radiomic feature: CET1-w_wavelet.LLH_GLDM_Dependence-Entropy. Rad-Score showed a satisfactory performance to predict disease progression in NPC with an area under the curve (AUC) of 0.604, 0.732, 0.626 in the training, validation, and the combined cohort (all 199 patients included) respectively. Rad-Score improved risk stratification, and disease progression-free survival was significantly different between these groups in every cohort of patients (p = 0.044 or p < 0.01). Combining radiomics and clinical features, higher AUC was achieved of the prediction of 3-year disease progression-free survival (PFS) (AUC, 0.78) and 5-year disease PFS (AUC, 0.73), although there was no statistical difference. CONCLUSION: The radiomics classifier, Rad-Score, was proven useful for pretreatment prognosis prediction and showed potential in risk stratification for NPC. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s12672-021-00460-3.

Effects of out-of-plane strains and electric fields on the electronic structures of graphene/MTe (M = Al, B) heterostructures.

Contacts between graphene and two-dimensional (2D) semiconductors have been widely investigated because of their tunable Schottky barrier height (SBH) by means of applied out-of-plane strains, electric fields, etc. Here, based on first-principles calculations, we study the effects of out-of-plane strains (a tensile or compressive strain) and electric fields on the electronic structures of graphene/MTe (M = Al, B) heterostructures. The calculated results indicate that p-type Schottky barriers are formed at the graphene/AlTe and graphene/BTe interfaces with 0.72 and 0.49 eV, respectively. The increase in the interlayer distances (tensile strains) between graphene and MTe can induce a transition from a p-type to n-type Schottky contact. On the other hand, the decrease in the interlayer distances (compressive strains) can transform graphene/MTe into semiconductors, which originates from graphene/MTe with a large compressive strain that makes the two carbon sublattices inequivalent, inducing a band gap. In addition, the applied electric fields can modulate effectively the contact formation (a Schottky or Ohmic contact) and the doping of graphene in graphene/MTe heterostructures. Our study suggests two facile methods to tune the electronic properties of graphene/MTe heterostructures and offer a possibility for graphene/MTe heterostructure-based electronic devices.

Anomalous Light Emission and Wide Photoluminescence Spectra in Graphene Quantum Dot: Quantum Confinement from Edge Microstructure.

The physical origin of the observed anomalous photoluminescence (PL) behavior, that is, the large-size graphene quantum dots (GQDs) exhibiting higher PL energy than the small ones and the broadening PL spectra from deep ultraviolet to near-infrared, has been debated for many years. Obviously, it is in conflict with the well-accepted quantum confinement. Here we shed new light on these two notable debates by state-of-the-art first-principles calculations based on many-body perturbation theory. We find that quantum confinement is significant in GQDs with remarkable size-dependent exciton absorption/emission. The edge environment from alkaline to acidic conditions causes a blue shift of the PL peak. Furthermore, carbon vacancies are inclined to assemble at the GQD edge and form the tiny edge microstructures. The bound excitons, localized inside these edge microstructures, determine the anomalous PL behavior (blue and UV emission) of large-size GQDs. The bound excitons confined in the whole GQD lead to the low-energy transition.

Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations.

Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

Does p-type ohmic contact exist in WSe2-metal interfaces?

Formation of low-resistance metal contacts is the biggest challenge that masks the intrinsic exceptional electronic properties of two dimensional WSe2 devices. We present the first comparative study of the interfacial properties between monolayer/bilayer (ML/BL) WSe2 and Sc, Al, Ag, Au, Pd, and Pt contacts by using ab initio energy band calculations with inclusion of the spin-orbital coupling (SOC) effects and quantum transport simulations. The interlayer coupling tends to reduce both the electron and hole Schottky barrier heights (SBHs) and alters the polarity for the WSe2-Au contact, while the SOC chiefly reduces the hole SBH. In the absence of the SOC, the Pd contact has the smallest hole SBH. Dramatically, the Pt contact surpasses the Pd contact and becomes the p-type ohmic or quasi-ohmic contact with inclusion of the SOC. Therefore, p-type ohmic or quasi-ohmic contact exists in WSe2-metal interfaces. Our study provides a theoretical foundation for the selection of favorable metal electrodes in ML/BL WSe2 devices.

Origin of 3.45 eV Emission Line and Yellow Luminescence Band in GaN Nanowires: Surface Microwire and Defect.

The physical origin of the strong emission line at 3.45 eV and broadening yellow luminescence (YL) band centered at 2.2 eV in GaN nanowire (NW) has been debated for many years. Here, we solve these two notable issues by using state-of-the-art first-principles calculations based on many-body perturbation theory combined with polarization-resolved experiments. We demonstrate that the ubiquitous surface "microwires" with amazing characteristics, i.e., the outgrowth nanocrystal along the NW side wall, are vital and offer a new perspective to provide insight into some puzzles in epitaxy materials. Furthermore, inversion of the top valence bands, in the decreasing order of crystal-field split-off hole (CH) and heavy/light hole, results in the optical transition polarized along the NW axis due to quantum confinement. The optical emission from bound excitons localized around the surface microwire to CH band is responsible for the 3.45 eV line with E∥c polarization. Both gallium vacancy and carbon-related defects tend to assemble at the NW surface layer, determining the broadening YL band.

Graphdiyne-metal contacts and graphdiyne transistors.

Graphdiyne was prepared on a metal surface, and the preparation of devices using it inevitably involves its contact with metals. Using density functional theory with dispersion correction, we systematically studied, for the first time, the interfacial properties of graphdiyne that is in contact with a series of metals (Al, Ag, Cu, Au, Ir, Pt, Ni, and Pd). Graphdiyne forms an n-type Ohmic or quasi-Ohmic contact with Al, Ag, and Cu, while it forms a Schottky contact with Pd, Au, Pt, Ni, and Ir (at the source/drain-channel interface), with high Schottky barrier heights of 0.21, 0.46 (n-type), 0.30, 0.41, and 0.46 (p-type) eV, respectively. A graphdiyne field effect transistor (FET) with Al electrodes was simulated using quantum transport calculations. This device exhibits an on-off ratio up to 10(4) and a very large on-state current of 1.3 × 10(4) mA mm(-1) in a 10 nm channel length. Thus, a new prospect has opened up for graphdiyne in high performance nanoscale devices.

Reducing Mg acceptor activation-energy in Al(0.83)Ga(0.17)N disorder alloy substituted by nanoscale (AlN)5/(GaN)1 superlattice using Mg(Ga) δ-doping: Mg local-structure effect.

Improving p-type doping efficiency in Al-rich AlGaN alloys is a worldwide problem for the realization of AlGaN-based deep ultraviolet optoelectronic devices. In order to solve this problem, we calculate Mg acceptor activation energy and investigate its relationship with Mg local structure in nanoscale (AlN)5/(GaN)1 superlattice (SL), a substitution for Al(0.83)Ga(0.17)N disorder alloy, using first-principles calculations. A universal picture to reduce acceptor activation energy in wide-gap semiconductors is given for the first time. By reducing the volume of the acceptor local structure slightly, its activation energy can be decreased remarkably. Our results show that Mg acceptor activation energy can be reduced significantly from 0.44 eV in Al(0.83)Ga(0.17)N disorder alloy to 0.26 eV, very close to the Mg acceptor activation energy in GaN, and a high hole concentration in the order of 10(19) cm(-3) can be obtained in (AlN)5/(GaN)1 SL by Mg(Ga) δ-doping owing to GaN-monolayer modulation. We thus open up a new way to reduce Mg acceptor activation energy and increase hole concentration in Al-rich AlGaN.