Multiscale Kinetic Monte Carlo Simulation of Self-Organized Growth of GaN/AlN Quantum Dots

A three-dimensional kinetic Monte Carlo methodology is developed to study the strained epitaxial growth of wurtzite GaN/AlN quantum dots. It describes the kinetics of effective GaN adatoms on an hexagonal lattice. The elastic strain energy is evaluated by a purposely devised procedure: first, we take advantage of the fact that the deformation in a lattice-mismatched heterostructure is equivalent to that obtained by assuming that one of the regions of the system is subjected to a properly chosen uniform stress (Eshelby inclusion concept), and then the strain is obtained by applying the Green’s function method. The standard Monte Carlo method has been modified to implement a multiscale algorithm that allows the isolated adatoms to perform long diffusion jumps. With these state-of-the art modifications, it is possible to perform efficiently simulations over large areas and long elapsed times. We have taylored the model to the conditions of molecular beam epitaxy under N-rich conditions. The corresponding simulations reproduce the different stages of the Stranski–Krastanov transition, showing quantitative agreement with the experimental findings concerning the critical deposition, and island size and density. The influence of growth parameters, such as the relative fluxes of Ga and N and the substrate temperature, is also studied and found to be consistent with the experimental observations. In addition, the growth of stacked layers of quantum dots is also simulated and the conditions for their vertical alignment and homogenization are illustrated. In summary, the developed methodology allows one to reproduce the main features of the self-organized quantum dot growth and to understand the microscopic mechanisms at play

Coarse-grained approach to amorphous and anisotropic materials in kinetic Monte Carlo thin-film growth simulations: A case study of TiO₂ and ZnO by plasma-enhanced chemical vapor deposition

The growth of TiO₂ and ZnO thin films is studied by means of coarse-grained kinetic Monte Carlo simulations under conditions typically encountered in plasma-enhanced chemical vapor deposition experiments. The basis of our approach is known to work well to simulate the growth of amorphous materials using cubic grids and is extended here to reproduce not only the morphological characteristics and scaling properties of amorphous TiO₂ but also the growth of polycrystalline ZnO with a good approximation, including the evolution of the film texture during growth and its dependence on experimental conditions. The results of the simulations have been compared with available experimental data obtained by X-ray diffraction, analysis of the texture coefficients, atomic force microscopy, and scanning electron microscopy

Paper-based ZnO self-powered sensors and nanogenerators by plasma technology

Nanogenerators and self-powered nanosensors have shown the potential to power low-consumption electronics and human-machine interfaces, but their practical implementation requires reliable, environmentally friendly and scalable, processes for manufacturing and processing. This article presents a plasma synthesis approach for the fabrication of piezoelectric nanogenerators (PENGs) and self-powered sensors on paper substrates. Polycrystalline ZnO nanocolumnar thin films are deposited by plasma-enhanced chemical vapour deposition on common paper supports using a microwave electron cyclotron resonance reactor working at room temperature yielding high growth rates and low structural and interfacial stresses. Applying Kinetic Monte Carlo simulation, we elucidate the basic shadowing mechanism behind the characteristic microstructure and porosity of the ZnO thin films, relating them to an enhanced piezoelectric response to periodic and random inputs. The piezoelectric devices are assembled by embedding the ZnO films in PMMA and using Au electrodes in two different configurations: laterally and vertically contacted devices. We present the response of the laterally connected devices as a force sensor for low-frequency events with different answers to the applied force depending on the impedance circuit, i.e. load values range, a behaviour that is theoretically analyzed. The vertical devices reach power densities as high as 80 nW/cm2 with a mean power output of 20 nW/cm2. We analyze their actual-scenario performance by activation with a fan and handwriting. Overall, this work demonstrates the advantages of implementing plasma deposition for piezoelectric films to develop robust, flexible, stretchable, and enhanced-performance nanogenerators and self-powered piezoelectric sensors compatible with inexpensive and recyclable supportsComment: 30 pages, 8 figures in main tex

Paper-based ZnO self-powered sensors and nanogenerators by plasma technology

Nanogenerators and self-powered nanosensors have shown the potential to power low-consumption electronics and human-machine interfaces, but their practical implementation requires reliable, environmentally friendly and scalable processes for manufacturing and processing. Furthermore, the emerging flexible and wearable electronics technology demands direct fabrication onto innovative substrates such as paper and plastics typically incompatible with high process temperatures. This article presents a plasma synthesis approach for the fabrication of piezoelectric nanogenerators (PENGs) and self-powered sensors on paper substrates. Polycrystalline ZnO nanocolumnar thin films are deposited by plasma-enhanced chemical vapour deposition on common paper supports using a microwave electron cyclotron resonance reactor working at room temperature yielding high growth rates and low structural and interfacial stresses. Applying Kinetic Monte Carlo simulation, we elucidate the basic shadowing mechanism behind the characteristic microstructure and porosity of the ZnO thin films, relating them to an enhanced piezoelectric response to periodic and random inputs. The piezoelectric devices are assembled by embedding the ZnO films in polymethylmethacrylate (PMMA) and using Au thin layers as electrodes in two different configurations, namely laterally and vertically contacted devices. We present the response of the laterally connected devices as a force sensor for low-frequency events with different answers to the applied force depending on the impedance circuit, i.e. load values range, a behaviour that is theoretically analyzed. The characterization of the vertical devices in cantilever-like mode reaches instantaneous power densities of 80 nW/cm2 with a mean power output of 20 nW/cm2. Besides, we analyze their actual-scenario performance by activation with a fan and handwriting. Overall, this work demonstrates the advantages of implementing plasma deposition for piezoelectric films to develop robust, flexible, stretchable, and enhanced-performance nanogenerators and self-powered piezoelectric sensors compatible with inexpensive and recyclable supports.</p

Paper-based ZnO self-powered sensors and nanogenerators by plasma technology

Nanogenerators and self-powered nanosensors have shown the potential to power low-consumption electronics and human-machine interfaces, but their practical implementation requires reliable, environmentally friendly and scalable processes for manufacturing and processing. Furthermore, the emerging flexible and wearable electronics technology demands direct fabrication onto innovative substrates such as paper and plastics typically incompatible with high process temperatures. This article presents a plasma synthesis approach for the fabrication of piezoelectric nanogenerators (PENGs) and self-powered sensors on paper substrates. Polycrystalline ZnO nanocolumnar thin films are deposited by plasma-enhanced chemical vapour deposition on common paper supports using a microwave electron cyclotron resonance reactor working at room temperature yielding high growth rates and low structural and interfacial stresses. Applying Kinetic Monte Carlo simulation, we elucidate the basic shadowing mechanism behind the characteristic microstructure and porosity of the ZnO thin films, relating them to an enhanced piezoelectric response to periodic and random inputs. The piezoelectric devices are assembled by embedding the ZnO films in polymethylmethacrylate (PMMA) and using Au thin layers as electrodes in two different configurations, namely laterally and vertically contacted devices. We present the response of the laterally connected devices as a force sensor for low-frequency events with different answers to the applied force depending on the impedance circuit, i.e. load values range, a behaviour that is theoretically analyzed. The characterization of the vertical devices in cantilever-like mode reaches instantaneous power densities of 80 nW/cm2 with a mean power output of 20 nW/cm2. Besides, we analyze their actual-scenario performance by activation with a fan and handwriting. Overall, this work demonstrates the advantages of implementing plasma deposition for piezoelectric films to develop robust, flexible, stretchable, and enhanced-performance nanogenerators and self-powered piezoelectric sensors compatible with inexpensive and recyclable supports