K.K. Korir

Bio: K.K. Korir is an academic researcher from Moi University. The author has contributed to research in topics: Ab initio & Dopant. The author has an hindex of 4, co-authored 9 publications receiving 133 citations. Previous affiliations of K.K. Korir include Polytechnic University of Turin & Instituto Politécnico Nacional.

NO2 Gas Sensing Mechanism of ZnO Thin-Film Transducers: Physical Experiment and Theoretical Correlation Study

Abstract: In this work, ZnO thin films were investigated to sense NO2, a gas exhausted by the most common combustion systems polluting the environment. To this end, ZnO thin films were grown by RF sputtering on properly designed and patterned substrates to allow the measurement of the electrical response of the material when exposed to different concentrations of the gas. X-ray diffraction was carried out to correlate the material’s electrical response to the morphological and microstructural features of the sensing materials. Electrical conductivity measurements showed that the transducer fabricated in this work exhibits the optimal performance when heated at 200 °C, and the detection of 0.1 ppm concentration of NO2 was possible. Ab initio modeling allowed the understanding of the sensing mechanism driven by the competitive adsorption of NO2 and atmospheric oxygen mediated by heat. The combined theoretical and experimental study here reported provides insights into the sensing mechanism which will aid the optimiza...

Piezoelectric properties of zinc oxide nanowires: an ab initio study.

Abstract: Nanowires made of materials with non-centrosymmetric crystal structures are expected to be ideal building blocks for self-powered nanodevices due to their piezoelectric properties, yet a controversial explanation of the effective operational mechanisms and size effects still delays their real exploitation. To solve this controversy, we propose a methodology based on DFT calculations of the response of nanostructures to external deformations that allows us to distinguish between the different (bulk and surface) contributions: we apply this scheme to evaluate the piezoelectric properties of ZnO [0001] nanowires, with a diameter up to 2.3 nm. Our results reveal that, while surface and confinement effects are negligible, effective strain energies, and thus the nanowire mechanical response, are dependent on size. Our unified approach allows for a proper definition of piezoelectric coefficients for nanostructures, and explains in a rigorous way the reason why nanowires are found to be more sensitive to mechanical deformation than the corresponding bulk material.

Tailoring oxygen vacancies at ZnO( 11¯00) surface: An ab initio study

Abstract: Oxygen vacancies in ZnO crystals have significant impacts on its properties and applications. On the basis of ab initio results, we describe the oxygen vacancy distribution and diffusion paths away from the ZnO( 11¯00) surface, aiming to elucidate thermodynamics and kinetic stability of the vacancies and a possible control mechanism. In view of defect engineering and sensor applications, we propose efficient routes to chemically control the equilibrium concentration of the oxygen vacancies at ZnO surfaces by exposure to specific reactive gases: we show that the oxygen vacancy concentration can be increased using sulfur oxide as post-growth treatment, while under exposure to ozone, no significant amount of oxygen vacancies can be sustained on the surface.

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

Abstract: Accurate and careful benchmarking of different density-functional approximations (DFAs) represents an important source of information for understanding DFAs and how to improve them. In this work we have studied the lattice constants, cohesive energies, and bulk moduli of 64 solids using six functionals, representing the local, semi-local, and hybrid DFAs on the first four rungs of Jacob’s ladder. The set of solids considered consists of ionic crystals, semiconductors, metals, and transition-metal carbides and nitrides. To minimize numerical errors and to avoid making further approximations, the full-potential, all-electron FHI-aims code has been employed, and all the reported cohesive properties include contributions from zeropoint vibrations. Our assessment demonstrates that current DFAs can predict cohesive properties with mean absolute relative errors of 0.6% for the lattice constant and 6% for both the cohesive energy and the bulk modulus over the whole database of 64 solids. For semiconducting and insulating solids, the recently proposed SCAN meta-GGA functional represents a substantial improvement over the other functionals. However, when considering the different types of solids in the set, all of the employed functionals exhibit some variance in their performance. There are clear trends and relationships in the deviations of the cohesive properties, pointing to the need to consider, for example, long-range van der Waals (vdW) interactions. This point is also demonstrated by consistent improvements in predictions for cohesive properties of semiconductors when augmenting GGA and hybrid functionals with a screened Tkatchenko-Scheffler vdW energy term. Submitted to: New J. Phys.

Piezoelectric effects and electromechanical theories at the nanoscale.

Abstract: Considerable effort has been made to study the piezoelectric effect on the nanoscale, which serves as a physical basis for a wide range of smart nanodevices and nanoelectronics. This paper reviews recent progress in the research on the piezoelectric properties and electromechanical effects of piezoelectric nanomaterials (PNs). The review begins with an introduction to existing PNs which exhibit a diverse range of atomic structures and configurations. The nanoscale measurement of their effective piezoelectric coefficients (EPCs) is summarised with an emphasis on the major factors determining the piezoelectric properties of PNs. The paper concludes with a review of the electromechanical theories that are able to capture the small-scale effects on PNs, which include the surface piezoelectricity, flexoelectricity and Eringen's nonlocal theory. In contrast to the classical theories, two types of EPCs are defined, which were found to be size-dependent and loading condition-selective.

Ultra-High Temperature Materials II: Refractory Carbides I (Ta, Hf, NB and Zr Carbides)

Abstract: The work represents a thorough treatment of ultra-high temperature materials with melting points around or over 2500 °C. The second volume included physical (structural, thermal, electromagnetic, optical, mechanical and nuclear) and chemical (binary, ternary and multicomponent systems, solid-state diffusion, wettability, interaction with chemicals, gases and aqueous solutions) properties of refractory carbide materials: tantalum carbides (monocarbide TaC1–x and semicarbide a/b-Ta2±xC), hafnium monocarbide HfC1–x, niobium carbides (monocarbide NbC1–x and semicarbide a/b/c-Nb2±xC) and zirconium monocarbide ZrC1–x. It will be of interest to researchers, engineers, postgraduate, graduate and undergraduate students alike. The reader/user is provided with the full qualitative and quantitative assessment for the materials, which could be applied in various engineering devices and environmental conditions in the wide range from cryogenic to ultra-high temperatures, on the basis of the latest updates in the field of physics, chemistry, nanotechnology, materials science and engineering.