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Zhang, Yixuan (author)The lack of a decent solid-state ionic conductor has hindered the large-scale application of solid-state batteries, which are considered to be the potential game changer for energy transition. The recently reported K doping CsPbF3 material system has shed light on this problem. This material possesses high ionic conductivity and a wide...master thesis 2023
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Doust Mohammadi, Mohsen (author), Abdullah, Hewa Y. (author), Biskos, G. (author), Bhowmick, Somnath (author)The density functional theory (DFT) framework was used to investigate the intermolecular interactions between cyanogen chloride (CNCl) pollutant gas molecule with pristine boron nitride nanotubes (BNNT), Al-doped boron nitride nanotubes (BNAlNT), and carbon boron nitride nanotubes (BC<sub>2</sub>NNT). The geometric structures of the resulting...journal article 2023
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du Fossé, I. (author)Due to their size-dependent properties, high photoluminescence quantum yield and relatively cheap solution-based processing, colloidal quantum dots (QDs) are of great interest for application in optoelectronic devices. However, the efficiency of these devices is often limited by the presence of trap states: localized electronic states that lead...doctoral thesis 2023
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Svejstrup, Waldemar (author), Maiani, Andrea (author), van Hoogdalem, K.A. (author), Flensberg, Karsten (author)The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread methods for this purpose are the Thomas-Fermi (TF) approximation, which provides quick approximate results,...journal article 2023
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Fieback, M. (author), Bradarić, Filip (author), Taouil, M. (author), Hamdioui, S. (author)Resistive Random Access Memory (RRAM, or ReRAM) is a promising memory technology to replace Flash because of its low power consumption, high storage density, and simple integration in existing IC production processes. This has motivated many companies to invest in this technology. However, RRAM manufacturing introduces new failure mechanisms and...conference paper 2023
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Jain, Prateek (author)<br/> Boron-based two-dimensional materials showcase promise in variety of fields like hydrogen storage, fabrication of electronic devices and catalytic applications. These materials have garnered interest owing to their unique properties such as high electron mobility, high gravimetric capacity for hydrogen especially after metal decoration,...master thesis 2022
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Hermans, Sebastiaan (author)In this thesis, a proof of concept was established for the use of a novel coupled QM-MD approach to modelling metallic (copper) electrode-electrolyte interfaces. SCC-DFTB calculations of the instantaneous electronic structure of a copper electrode were coupled to a classical MD simulation of an electrode-electrolyte interface. The applied QM-MD...master thesis 2022
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Bradarić, Filip (author)Resistive Random-Access Memory (RRAM) is an emerging memory technology that has the possibility to compete with mainstream memory technologies such as Dynamic Random-Access Memory (DRAM) and flash memory. The reason why RRAM has not seen mass adoption yet is due to its defect-prone nature. The resistance of RRAM can assume any value within its...master thesis 2022
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Alders, Tim (author)Recent studies on various solid-state electrolytes showed that while improvements to the ionic conductivity are progressing swiftly, the understanding of the fundamental conduction mechanism is still lagging behind. We attempt to improve this understanding by providing a more complete overview of how different static (structural) and dynamic ...master thesis 2022
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Mula, S. (author), Donà, Lorenzo (author), Civalleri, Bartolomeo (author), van der Veen, M.A. (author)Metal-organic frameworks (MOFs) are a class of nanoporous crystalline materials with very high structural tunability. They possess a very low dielectric permittivity ϵr due to their porosity and hence are favorable for piezoelectric energy harvesting. Even though they have huge potential as piezoelectric materials, a detailed analysis and...journal article 2022
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Maduro, L.A. (author), van Heijst, S.E. (author), Conesa Boj, S. (author)The phenomenon of polytypism, namely unconventional crystal phases displaying a mixture of stacking sequences, represents a powerful handle to design and engineer novel physical properties in two-dimensional (2D) materials. In this work, we characterize from first-principles the optoelectronic properties associated with the 2H/3R polytypism...journal article 2022
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Valizadeh, Solmaz (author), Naji, Leila (author), Karimi, Mohammad (author), Sarabadani Tafreshi, Saeedeh (author), Heijman, Sebastiaan (author), de Leeuw, Nora H. (author)The type and loading level of oxygen-containing functional groups on graphene oxide (GO) nanosheets significantly affect the size and alignment of nanochannels formed between the GO nanosheets and the separation performance of laminar GO membranes. Here, we demonstrate how double-oxidation of GO leads to the higher surface charge of GO...journal article 2022
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Dash, T.K. (author), Krasnov, O.A. (author), Yarovoy, Alexander (author)The performance and limitations of the Doppler processing of the scattered signals from extended meteorological objects (precipitation) are analysed in the case of radar with fast azimuthal scanning. The classical method of the Discrete Fourier Transform (DFT) has been applied to simulated weather radar signals to estimate the Doppler velocity...conference paper 2022
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Doust Mohammadi, Mohsen (author), Abdullah, Hewa Y. (author), Bhowmick, Somnath (author), Biskos, G. (author)The ability of carbon- and silicon-based nanotubes, including pure carbon, silicon carbide, and Ge-doped silicon carbide nanotubes (CNT, SiCNT, SiCGeNT, respectively), for sensing highly toxic dichlorosilane (H2SiCl2) are investigated using quantum chemistry calculations. The intermolecular interactions between the sensing material and the gas...journal article 2022
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Brimley, Paige (author), Almajed, Hussain (author), Alsunni, Yousef (author), Alherz, Abdulaziz W. (author), Bare, Zachary J.L. (author), Smith, W.A. (author), Musgrave, Charles B. (author)Renewably driven, electrochemical conversion of carbon dioxide into value-added products is expected to be a critical tool in global decarbonization. However, theoretical studies based on the computational hydrogen electrode largely ignore the nonlinear effects of the applied potential on the calculated results, leading to inaccurate...journal article 2022
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Singh, A. (author), Fieback, M. (author), Bishnoi, R.K. (author), Bradarić, Filip (author), Gebregiorgis, A.B. (author), Joshi, R.V. (author), Hamdioui, S. (author)Emerging non-volatile resistive RAM (RRAM) device technology has shown great potential to cultivate not only high-density memory storage, but also energy-efficient computing units. However, the unique challenges related to RRAM fabrication process render the traditional memory testing solutions inefficient and inadequate for high product quality...conference paper 2022
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Beeker, Ide (author)Interest in transition metal surfaces has grown in fields such as catalysts and semiconductors. Models of initial adsorption and growth of adsorbates are used to verify if certain structures are formed. Structural complexity and diversity of overlayers often determines this growth. Understanding the difference between a clean single crystal...master thesis 2021
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van Duffelen, Max (author)Transparent conductive oxides (TCOs) play important roles in information and energy technologies. In the photovoltaic (PV) community, they are normally required to provide sufficient lateral carrier transport towards metal electrodes at the illumination side. Thus, a tradeoff between optical and electrical<br/>properties is of critical...master thesis 2021
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Batashev, I. (author), de Wijs, G. A. (author), van Dijk, N.H. (author), Brück, E.H. (author)The physical properties of the extensively studied Fe<sub>2</sub>P material family, well-known for its promising magnetocaloric qualities are greatly influenced by the unit-cell parameters of this hexagonal system. This sensitivity of the various magnetocaloric properties to structural parameters is particularly important for developing a...journal article 2021
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Cardoso Medeiros, G. (author), Fieback, M. (author), Gebregiorgis, A.B. (author), Taouil, M. (author), Bolzani Poehls, L. (author), Hamdioui, S. (author)Manufacturing defects in FinFET SRAMs can cause hard-to-detect faults such as Random Read Faults (RRFs). Detection of RRFs is not trivial, as they may not lead to incorrect outputs. Undetected RRFs become test escapes, which might lead to no-trouble-found devices and early in-field failures. Therefore, the detection of RRFs is of utmost...conference paper 2021