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Register a new userOrigin of traps and charge transport mechanism in hafnia
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In this study, we demonstrated experimentally and theoretically that oxygen vacancies are responsible for the charge transport in HfO$_2$. Basing on the model of phonon-assisted tunneling between traps, and assuming that the electron traps are oxygen vacancies, good quantitative agreement between the experimental and theoretical data of current-voltage characteristics were achieved. The thermal trap energy of 1.25 eV in HfO$_2$ was determined based on the charge transport experiments.
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Ferroelectric hafnia is being explored for next generation electronics due to its robust ferroelectricity in nanoscale samples and its compatibility with silicon. However, its ferroelectricity is not understood. Other ferroelectrics usually lose their ferroelectricity for nanoscopic samples and thin films, and the hafnia ground state is non-polar baddeleyite. Here we study hafnia with density functional theory (DFT) under epitaxial strain, and find that strain not only stabilizes the ferroelectric phases, but also leads to unstable modes and a downhill path in energy from the high temperature tetragonal structure. We find that under tensile epitaxial strain $eta$ the tetragonal phase will distort to one of the two ferroelectric phases: for $eta > 1.5$%, the $Gamma^{-}_{5}$ mode is unstable and leads to oII , and at $eta > 3.75$% coupling between this mode and the zone boundary M1 mode leads to oI. Furthermore, under compressive epitaxial strain $eta < 0.55$% the ferroelectric oI is most stable, even more stable than baddeleyite.
A promising candidate for universal memory, which would involve combining the most favourable properties of both high-speed dynamic random access memory (DRAM) and non-volatile flash memory, is resistive random access memory (ReRAM). ReRAM is based on switching back and forth from a high-resistance state (HRS) to a low-resistance state (LRS). ReRAM cells are small, allowing for the creation of memory on the scale of terabits. One of the most promising materials for use as the active medium in resistive memory is hafnia (HfO$_2$). However, an unresolved physics is the nature of defects and traps that are responsible for the charge transport in HRS state of resistive memory. In this study, we demonstrated experimentally and theoretically that oxygen vacancies are responsible for the HRS charge transport in resistive memory elements based on HfO$_2$. We also demonstrated that LRS transport occurs through a mechanism described according to percolation theory. Based on the model of multiphonon tunneling between traps, and assuming that the electron traps are oxygen vacancies, good quantitative agreement between the experimental and theoretical data of current-voltage characteristics were achieved. The thermal excitation energy of the traps in hafnia was determined based on the excitation spectrum and luminescence of the oxygen vacancies. The findings of this study demonstrate that in resistive memory elements using hafnia, the oxygen vacancies in hafnia play a key role in creating defects in HRS charge transport.
We quantify the degree of disorder in the {pi}-{pi} stacking direction of crystallites of a high performing semicrystalline semiconducting polymer with advanced X-ray lineshape analysis. Using first principles calculations, we obtain the density of states of a system of {pi}-{pi} stacked polymer chains with increasing amounts of paracrystalline disorder. We find that for an aligned film of PBTTT the paracrystalline disorder is 7.3%. This type of disorder induces a tail of trap states with a breadth of ~100 meV as determined through calculation. This finding agrees with previous device modeling and provides physical justification for the mobility edge model.
Because of its compatibility with semiconductor-based technologies, hafnia (HfO$_{2}$) is todays most promising ferroelectric material for applications in electronics. Yet, knowledge on the ferroic and electromechanical response properties of this all-important compound is still lacking. Interestingly, HfO$_2$ has recently been predicted to display a negative longitudinal piezoelectric effect, which sets it apart form classic ferroelectrics (e.g., perovskite oxides like PbTiO$_3$) and is reminiscent of the behavior of some organic compounds. The present work corroborates this behavior, by first-principles calculations and an experimental investigation of HfO$_2$ thin films using piezoresponse force microscopy. Further,the simulations show how the chemical coordination of the active oxygen atoms is responsible for the negative longitudinal piezoelectric effect. Building on these insights, it is predicted that, by controlling the environment of such active oxygens (e.g., by means of an epitaxial strain), it is possible to change the sign of the piezoelectric response of the material.
Microscopic mechanism for the Rashba-type band splitting is examined in detail. We show how asymmetric charge distribution is formed when local orbital angular momentum (OAM) and crystal momentum get interlocked due to surface effects. An electrostatic energy term in the Hamiltonian appears when such OAM and crystal momentum dependent asymmetric charge distribution is placed in an electric field produced from an inversion symmetry breaking (ISB). Analysis by using an effective Hamiltonian shows that, as the atomic spin-orbit coupling (SOC) strength increases from weak to strong, originally OAM-quenched states evolve into well-defined chiral OAM states and then to total angular momentum J-states. In addition, the energy scale of the band splitting changes from atomic SOC energy to electrostatic energy. To confirm the validity of the model, we study OAM and spin structures of Au(111) system by using an effective Hamiltonian for the d-orbitals case. As for strong SOC regime, we choose Bi2Te2Se as a prototype system. We performed circular dichroism angle resolved photoemission spectroscopy experiments as well as first-principles calculations. We find that the effective model can explain various aspects of spin and OAM structures of the system.
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