We report first principles modeling of quantum tunneling through amorphous HfO$_2$ dielectric layer of metal-oxide-semiconductor (MOS) nanostructures in the form of n-Si/HfO$_2$/Al. In particular we predict that chemically modifying the amorphous HfO$_2$ barrier by doping N and Al atoms in the middle region - far from the two interfaces of the MOS structure, can reduce the gate-to-channel tunnel leakage by more than one order of magnitude. Several other types of modification are found to enhance tunneling or induce substantial band bending in the Si, both are not desired from leakage point of view. By analyzing transmission coefficients and projected density of states, the microscopic physics of electron traversing the tunnel barrier with or without impurity atoms in the high-$κ$ dielectric is revealed.
Zirconia (ZrO2) and hafnia (HfO2) are leading candidates for replacing SiO2 as the gate insulator in CMOS technology. Amorphous versions of these materials (a-ZrO2 and a-HfO2)) can be grown as metastable phases on top of a silicon buffer; while they tend to recrystallize during subsequent annealing steps, they would otherwise be of considerable interest because of the promise they hold for improved uniformity and electrical passivity. In this work, we report our theoretical studies of a-ZrO2 and a-HfO2 by first-principles density-functional methods. We construct realistic amorphous models usin…
High-$κ$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants of bulk amorphous metal oxides by a combined approach of classical molecular dynamics (MD) - for structure evolution, and quantum mechanical first principles density function theory (DFT) - for electronic structure analysis. Using classical MD based on the Born-Mayer-Buckingham potential function within a melt and quench scheme, amorphous structures of high-$κ$ me…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting amorphous models are analyzed, with special attention to coordination statistics. The vibrational and dielectric properties of one of these models are then investigated from first principles using linear-response methods. The electronic dielectric constant and Born effective charges are found to be very similar to those of the crystalline phases. Encouragingly, th…
Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor that is real device-relevant and clearly deserves more attention has largely been overlooked by previous research, namely, the fe-HfO2/dielectric interface. Here, we investigate the electronic structures of several typical interfaces formed between ultrathin fe-HfO2 and oxide dielectrics in the sub-3-nm region. We find that interface formation introduces strong…
This article identifies the process of crystallization of thin high-$κ$ dielectric films and an optimal range of annealing temperature in the field of high-$κ$ dielectric-based metal-oxide-semiconductor (MOS) technology for its improved electrical performances. Differential Scanning Calorimetry (DSC) technique is employed to understand the thermal behaviour of thin high-$κ$ dielectric films of HfO$_2$, deposited by rf sputtering, on Si. The exothermic trends of the DSC signal and Grazing Incidence X-ray diffraction (GIXRD) data indicate an amorphous to crystalline transition in the high-$κ$ fi…
One of the most accepted models that describe the anomalous thermal behavior of amorphous materials at temperatures below 1 K relies on the quantum mechanical tunneling of atoms between two nearly equivalent potential energy wells forming a two-level system (TLS). Indirect evidence for TLSs is widely available. However, the atomistic structure of these TLSs remains an unsolved topic in the physics of amorphous materials. Here, using classical molecular dynamics, we found several hitherto unknown bistable structural motifs that may be key to understanding the anomalous thermal properties of amo…
We report on a theoretical study on the tunneling anomalous Hall effect (TAHE) in a ferroelectric tunnel junction (FTJ), resulting from spin-orbit coupling (SOC) in the ferroelectric barrier. For ferroelectric barriers with large SOC, such as orthorhombic HfO2 and BiInO3, we predict values of the tunneling anomalous Hall conductivity (TAHC) measurable experimentally. We demonstrate strong anisotropy in TAHC depending on the type of SOC. For the SOC with equal Rashba and Dresselhaus parameters, we predict the perfect anisotropy with zero TAHC for certain magnetization orientations. The TAHC cha…
Amorphous silicon contains tunneling two-level systems, which are the dominant energy loss mechanisms for amorphous solids at low temperatures. These two-level systems affect both mechanical and electromagnetic oscillators and are believed to produce thermal and electromagnetic noise and energy loss. However, it is unclear whether the two-level systems that dominate mechanical and dielectric losses are the same; the former relies on phonon-TLS coupling, with an elastic field coupling constant, $γ$, while the latter depends on a TLS dipole moment, $p_0$, which couples to the electromagnetic fie…
Using empirical potential molecular dynamics we compute dynamical matrix eigenvalues and eigenvectors for a 4096 atom model of amorphous silicon and a set of models with voids of different size based on it. This information is then employed to study the localization properties of the low-energy vibrational states, calculate the specific heat C(T) and examine the low-temperature properties of our models usually attributed to the presence of tunneling states in amorphous silicon. The results of our calculations for C(T) and "excess specific heat bulge" in the C(T)/T^3 vs. T graph for voidless a-…
A magnetic tunnel junctions composed of room temperature ferromagnetic semiconductor rutile Ti1-xCoxO2-d and ferromagnetic metal Fe0.1Co0.9 separated by AlOx barrier showed positive tunneling magnetoresistance (TMR) with a ratio of ~11 % at 15 K, indicating that Ti1-xCoxO2-d can be used as a spin injection electrode. The TMR decreased with increasing temperature and vanished above 180 K. TMR action at high temperature is likely prohibited by the inelastic tunneling conduction due to the low quality of the amorphous barrier layer and/or the junction interface.
The quantum excitations in glasses have long presented a set of puzzles for condensed matter physicists. A common view is that they are largely disordered analogs of elementary excitations in crystals, supplemented by two level systems which are chemically local entities coming from disorder. A radical revision of this picture argues that the excitations in low temperature glasses are deeply connected to the energy landscape of the glass when it vitrifies: the excitations are not low excited states built on a single ground state but locally defined resonances, high in the energy spectrum of a …
We have measured the heat conduction between 0.05 K and 1.0 K of high purity silicon wafers carrying on their polished faces a variety of thin dielectric films and polycrystalline thin metallic films. Using a Monte Carlo simulation to analyze the conduction measurements, we have determined the phonon mean free path within the films, and found all of them to be much shorter even than in typical bulk amorphous solids, with no exceptions. We have also measured the internal friction of these films below 10 K and found, however, their internal friction at low temperatures strikingly close to that o…
We fabricate fully epitaxial Fe/ZnO/MgO/Fe magnetic tunnel junctions (MTJs) with a bilayer tunnel barrier, in which ZnO has a metastable rock-salt crystal structure. We observe a high magnetoresistance ratio up to 96% at room temperature (RT) and find that these MTJs have asymmetric current-voltage characteristics, and their rectifying performances are largely dependent on the magnetization alignments of the Fe electrodes. Diode responsibilities at a zero-bias voltage ($β_{0}$), which is an important performance index for harvesting applications, are observed up to 1.3 A/W at RT in the antipar…
Magnetic tunnel junctions with crystalline MgO tunnel barrier and amorphous CoFeB electrodes received much attention due to their high tunnel magneto resistance ratio at room temperature. One important parameter for achieving high tunnel magneto resistance ratios is to control the boron diffusion from the electrodes especially during post growth annealing. By high resolution transmission electron microscopy and electron energy loss spectroscopy techniques we show that the cap layer material adjacent to the electrodes and the MgO deposition method are crucial to control boron redistribution. It…
This work is concerned with Al/Al-oxide(AlO$_{x}$)/Al-layer systems which are important for Josephson-junction-based superconducting devices such as quantum bits. The device performance is limited by noise, which has been to a large degree assigned to the presence and properties of two-level tunneling systems in the amorphous AlO$_{x}$ tunnel barrier. The study is focused on the correlation of the fabrication conditions, nanostructural and nanochemical properties and the occurrence of two-level tunneling systems with particular emphasis on the AlO$_{x}$-layer. Electron-beam evaporation with tw…
