Descriptor engineering in machine learning regression of electronic structure properties for 2D materials.

We build new material descriptors to predict the band gap and the work function of 2D materials by tree-based machine-learning models. The descriptor's construction is based on vectorizing property matrices and on empirical property function, leading to mixing features that require low-resource computations. Combined with database-based features, the mixing features significantly improve the training and prediction of the models. We find R[Formula: see text] greater than 0.9 and mean absolute errors (MAE) smaller than 0.23 eV both for the training and prediction. The highest R[Formula: see text] of 0.95, 0.98 and the smallest MAE of 0.16 eV and 0.10 eV were obtained by using extreme gradient boosting for the bandgap and work-function predictions, respectively. These metrics were greatly improved as compared to those of database features-based predictions. We also find that the hybrid features slightly reduce the overfitting despite a small scale of the dataset. The relevance of the descriptor-based method was assessed by predicting and comparing the electronic properties of several 2D materials belonging to new classes (oxides, nitrides, carbides) with those of conventional computations. Our work provides a guideline to efficiently engineer descriptors by using vectorized property matrices and hybrid features for predicting 2D materials properties via ensemble models.

Employing Cathodoluminescence for Nanothermometry and Thermal Transport Measurements in Semiconductor Nanowires.

Thermal properties have an outsized impact on efficiency and sensitivity of devices with nanoscale structures, such as in integrated electronic circuits. A number of thermal conductivity measurements for semiconductor nanostructures exist, but are hindered by the diffraction limit of light, the need for transducer layers, the slow scan rate of probes, ultrathin sample requirements, or extensive fabrication. Here, we overcome these limitations by extracting nanoscale temperature maps from measurements of bandgap cathodoluminescence in GaN nanowires of <300 nm diameter with spatial resolution limited by the electron cascade. We use this thermometry method in three ways to determine the thermal conductivities of the nanowires in the range of 19-68 W/m·K, well below that of bulk GaN. The electron beam acts simultaneously as a temperature probe and as a controlled delta-function-like heat source to measure thermal conductivities using steady-state methods, and we introduce a frequency-domain method using pulsed electron beam excitation. The different thermal conductivity measurements we explore agree within error in uniformly doped wires. We show feasible methods for rapid, in situ, high-resolution thermal property measurements of integrated circuits and semiconductor nanodevices and enable electron-beam-based nanoscale phonon transport studies.

Broadband decoupling of intensity and polarization with vectorial Fourier metasurfaces.

Intensity and polarization are two fundamental components of light. Independent control of them is of tremendous interest in many applications. In this paper, we propose a general vectorial encryption method, which enables arbitrary far-field light distribution with the local polarization, including orientations and ellipticities, decoupling intensity from polarization across a broad bandwidth using geometric phase metasurfaces. By revamping the well-known iterative Fourier transform algorithm, we propose "à la carte" design of far-field intensity and polarization distribution with vectorial Fourier metasurfaces. A series of non-conventional vectorial field distribution, mimicking cylindrical vector beams in the sense that they share the same intensity profile but with different polarization distribution and a speckled phase distribution, is demonstrated. Vectorial Fourier optical metasurfaces may enable important applications in the area of complex light beam generation, secure optical data storage, steganography and optical communications.

Influence of the reactor environment on the selective area thermal etching of GaN nanohole arrays.

Selective area thermal etching (SATE) of gallium nitride is a simple subtractive process for creating novel device architectures and improving the structural and optical quality of III-nitride-based devices. In contrast to plasma etching, it allows, for example, the creation of enclosed features with extremely high aspect ratios without introducing ion-related etch damage. We report how SATE can create uniform and organized GaN nanohole arrays from c-plane and (11-22) semi-polar GaN in a conventional MOVPE reactor. The morphology, etching anisotropy and etch depth of the nanoholes were investigated by scanning electron microscopy for a broad range of etching parameters, including the temperature, the pressure, the NH3 flow rate and the carrier gas mixture. The supply of NH3 during SATE plays a crucial role in obtaining a highly anisotropic thermal etching process with the formation of hexagonal non-polar-faceted nanoholes. Changing other parameters affects the formation, or not, of non-polar sidewalls, the uniformity of the nanohole diameter, and the etch rate, which reaches 6 µm per hour. Finally, the paper discusses the SATE mechanism within a MOVPE environment, which can be applied to other mask configurations, such as dots, rings or lines, along with other crystallographic orientations.

Ptychography retrieval of fully polarized holograms from geometric-phase metasurfaces.

Controlling light properties with diffractive planar elements requires full-polarization channels and accurate reconstruction of optical signal for real applications. Here, we present a general method that enables wavefront shaping with arbitrary output polarization by encoding both phase and polarization information into pixelated metasurfaces. We apply this concept to convert an input plane wave with linear polarization to a holographic image with arbitrary spatial output polarization. A vectorial ptychography technique is introduced for mapping the Jones matrix to monitor the reconstructed metasurface output field and to compute the full polarization properties of the vectorial far field patterns, confirming that pixelated interfaces can deflect vectorial images to desired directions for accurate targeting and wavefront shaping. Multiplexing pixelated deflectors that address different polarizations have been integrated into a shared aperture to display several arbitrary polarized images, leading to promising new applications in vector beam generation, full color display and augmented/virtual reality imaging.

Metasurface orbital angular momentum holography.

Allowing subwavelength-scale-digitization of optical wavefronts to achieve complete control of light at interfaces, metasurfaces are particularly suited for the realization of planar phase-holograms that promise new applications in high-capacity information technologies. Similarly, the use of orbital angular momentum of light as a new degree of freedom for information processing can further improve the bandwidth of optical communications. However, due to the lack of orbital angular momentum selectivity in the design of conventional holograms, their utilization as an information carrier for holography has never been implemented. Here we demonstrate metasurface orbital angular momentum holography by utilizing strong orbital angular momentum selectivity offered by meta-holograms consisting of GaN nanopillars with discrete spatial frequency distributions. The reported orbital angular momentum-multiplexing allows lensless reconstruction of a range of distinctive orbital angular momentum-dependent holographic images. The results pave the way to the realization of ultrahigh-capacity holographic devices harnessing the previously inaccessible orbital angular momentum multiplexing.

Displacement Talbot lithography for nano-engineering of III-nitride materials.

Nano-engineering III-nitride semiconductors offers a route to further control the optoelectronic properties, enabling novel functionalities and applications. Although a variety of lithography techniques are currently employed to nano-engineer these materials, the scalability and cost of the fabrication process can be an obstacle for large-scale manufacturing. In this paper, we report on the use of a fast, robust and flexible emerging patterning technique called Displacement Talbot lithography (DTL), to successfully nano-engineer III-nitride materials. DTL, along with its novel and unique combination with a lateral planar displacement (D2TL), allow the fabrication of a variety of periodic nanopatterns with a broad range of filling factors such as nanoholes, nanodots, nanorings and nanolines; all these features being achievable from one single mask. To illustrate the enormous possibilities opened by DTL/D2TL, dielectric and metal masks with a number of nanopatterns have been generated, allowing for the selective area growth of InGaN/GaN core-shell nanorods, the top-down plasma etching of III-nitride nanostructures, the top-down sublimation of GaN nanostructures, the hybrid top-down/bottom-up growth of AlN nanorods and GaN nanotubes, and the fabrication of nanopatterned sapphire substrates for AlN growth. Compared with their planar counterparts, these 3D nanostructures enable the reduction or filtering of structural defects and/or the enhancement of the light extraction, therefore improving the efficiency of the final device. These results, achieved on a wafer scale via DTL and upscalable to larger surfaces, have the potential to unlock the manufacturing of nano-engineered III-nitride materials.

Enhanced excitonic emission efficiency in porous GaN.

We investigate the optical properties of porous GaN films of different porosities, focusing on the behaviors of the excitonic features in time-integrated and time-resolved photoluminescence. A substantial enhancement of both excitonic emission intensity and recombination rate, along with insignificant intensity weakening under temperature rise, is observed in the porous GaN films. These observations are in line with (i) the local concentration of electric field at GaN nanoparticles and pores due to the depolarization effect, (ii) the efficient light extraction from the nanoparticles. Besides, the porosification enlarges the surface of the air/semiconductor interface, which further promotes the extraction efficiency and suppresses non-radiative recombination channels. Our findings open a way to increasing the emission efficiency of nanophotonic devices based on porous GaN.