Anatoli Korkin

Arizona State University | ASU

This focus collection is based on the research papers presented at the NGC 2017 conference in Tomsk (Russia), the 7th conference in the Nano and Giga Forum series, dedicated to solving scientific and technological problems in several areas of electronics, photonics and renewable energy. As early as the first forum in Moscow, Russia, in 2002, the or...

This book presents research dedicated to solving scientific and technological problems in many areas of electronics, photonics and renewable energy. Progress in information and renewable energy technologies requires miniaturization of devices and reduction of costs, energy and material consumption. The latest generation of electronic devices is now...

Motivated by the polycrystalline structure of the high permittivity dielectric HfO2 in contact with Si, we report calculations of carrier transport in nanometer-thin atomistic silicon-on-insulator field-effect transistor models. To qualitatively understand the impact of different crystalline phases of the dielectric on the transport characteristics...

Computations of the periodic double-interface MO2/Si (M=Zr and Hf) systems using density functional theory (DFT) demonstrate that very thin epitaxial MO2 layers at silicon (100) surface adopt anatase-like structure with six-coordinate M atoms, while tetragonal-like MO2 structure with seven-coordinated M atoms has a lower stability (metastable). Thi...

This book is designed as an introduction for graduate students, engineers, and researchers who want to understand the current status and future trends of micro- and nano-electronic materials and devices. It also serves as an essential reference for nanotechnology "gurus" who need to keep abreast of the latest directions and challenges in microelect...

Silicon oxide layers formed between silicon substrates and oxides with large dielectric constants (high k) play an important role in determining electrical properties for microelectronic applications such as gates stacks and capacitors. In particular, interfacial layers set limits on the equivalent oxide thickness (EOT) for high k oxides formed on...

Zirconium silicate is an extremely durable materials with the variety of useful optical and electronic properties and broad range of existing and potential applications. Using Density Functional Theory (DFT) in local density approximation (LDA) and generalized gradient approximation (GGA) with plane wave (PW) basis set we have revealed eight new po...

LaAlO3 is one of the potential candidates to replace SiO2 as a high permittivity dielectric for future generations of metal-oxide-semiconductor field effect transistors. Using first-principles plane-wave calculations within density functional theory, its bulk and surface electronic properties and the relative stability of cubic c-LaAlO3(001)∕Si(001...

Effect of the ALD HfO 2 film on the structural and electrical properties of the underlying interfacial SiO 2 layer is discussed. It is shown that the k value of the interfacial layer is increased, which may be caused by the removal of oxygen atom from the oxide region near its interface with the Si substrate. The data indicates that the low tempera...

The atomic structure, stability and electronic properties of various phases of zirconium and hafnium nitrides in both metallic MN and insulator M3N4 forms, and oxynitrides M2N2O (M = Zr, Hf) were studied using first-principles plane-wave DFT calculations. The orthorhombic Pnam structure Of M3N4, which was experimentally observed for zirconium nitri...

First-principles calculations have been performed to determine the structures and relative energies of different zirconium chloride groups chemisorbed on the tetragonal ZrO2(001) surface and to study the effects of the surface coverage with metal chloride groups and the degree of hydroxylation on the adsorption energies of metal precursors. It is s...

We describe an integrated approach to the atomistic simulation of CVD processes, using as an example the case of silicon nitride Chemical Vapor Deposition (CVD) from a gas-phase mixture of SiH2Cl2 and NH3. The mechanisms and kinetics of gas-phase reactions and the mechanism of Si3N4 film growth were studied theoretically based on ab initio calculat...

First-principle calculations demonstrate that the adsorption energies of water on the (001) and ( 101) surfaces of tetragonal zirconia (t-ZrO2) and on the (001) surface of monoclinic zirconia. and hafnia (m-ZrO2 and m-HfO2) strongly depend on the surface hydroxylation degree. It is found that the fully hydroxylated t-ZrO2(001) surface undergoes a 2...

Formation of oxygen vacancies in bulk tetragonal ZrO2 and at its (101) and (001) surfaces was studied using ab initio embedded cluster calculations. A new technique was proposed for generating a set of point charges that represents the Coulomb field of the crystal environment both for bulk and surface cluster structures. This technique provides the...

Gas phase oligomer formation during TiCl4 ammonolysis is theoretically investigated at the DFT B3LYP level of theory with double-ζ quality basis set. Several possible isomers of the dimeric [TiClxNHx−1(NH3)n]2 species (x=3, 2; n=0, 1) have been considered. Dimerization of amido compounds is exothermic by about 10 kcalmol−1, but disfavored by entrop...

The review describes an integrated approach to atomistic simulation of CVD processes using silicon nitride CVD from a gas-phase mixture of SiH(2)Cl(2) and NH(3) as an example. The mechanisms and kinetics of gas-phase reactions and the mechanism Of Si(3)N(4) film growth are studied theoretically based on ab initio calculations of potential energy su...

The book is designed as an introduction for engineers and researchers wishing to obtain a fundamental knowledge and a snapshot in time of the cutting edge in technology research. As a natural consequence, Nano and Giga Challenges is also an essential reference for the "gurus" wishing to keep abreast of the latest directions and challenges in microe...

The mechanism of initial reactions and atomic structures arising in ZrO2 atomic layer deposition (ALD) on a Si(1 0 0) substrate using ZrCl4 and H2O as precursors have been studied using first-principle DFT plane-wave and quantum-chemical cluster calculations. The wet oxidation of silicon and reactions corresponding to the first two ZrO2 ALD steps h...

In this paper we present a novel integrated approach, which combines kinetic Monte Carlo and molecular dynamics (kMC-MD) methods, and its application in modeling initial steps of ZrO2 film growth on Si(1 0 0) surface. The modification of kMC for non-regular structures consists in dynamical determination of chemical structure at the energy minimizat...

A model is proposed which addresses the effects of the oxide electric field and anode bias as well as discusses the role of hydrogen in the trap generation process. The oxide wear-out phenomenon is considered as a multi-step process initiated by the capture of injected electrons by localized states in SiO₂. The captured electron signific...

It is known that the chemistries of hafnium and zirconium are more nearly identical than for any other two congeneric elements. Thus, both zirconia and hafnia, with the dielectric constant K > 20, have emerged as potential replacements for silica ( K = 3.9) as a gate dielectric. We report an important difference between the zirconia/Si and hafnia/S...

The structure of a Si3N4 film and the mechanism of Si3N4 film growth along the [0001] crystal direction during chemical vapor deposition have been examined using ab initio MP2/6-31G** calculations. The silicon nitride (0001) surface and deposited {chemisorbed) species on this surface were described using cluster models. It was found that the dangli...

TiN bulk and surface energy and hydrogen atom adsorption at three different sites have been studied using density functional theory (DFT) with local and non-local exchange–correlation functionals. Calculations of surface energies confirm the experimental findings that the (100) surface has the lowest and the (111) surface the highest surface energy...

We have investigated theoretically the initial reaction of nitric oxide (NO) with the Si(001)(2×1) surface, followed by N and O insertion into the silicon film during the initial growth of the oxynitride film. We use quantum chemical [ab initio and density functional theory (DFT) cluster approach] and solid state physics (DFT with periodic boundary...

The mechanism and kinetics of chemical vapor deposition of silicon nitride films from SiH2Cl2 and NH3 have been studied theoretically by ab initio (MP2/MC-31G(d,p) and MP2/6-31G(d)) methods combined with the transition state and RRKM theories. Reactions involving the starting reagents and no more than one of the initial reaction products are includ...

Quantum chemical calculations at the Hartree–Fock, B3LYP, MP2 and CCSD(T) levels of theory were performed to provide a mechanism of Ta2O5 CVD from TaCl5 and H2O. The geometries and vibrational frequencies of reactants, products and transition states of the reactions modeling initial steps of the CVD process were calculated using effective core-pote...

Ab initio calculations were performed to investigate adsorption and diffusion of C on the Si(001) surface at different surface and subsurface sites. Incorporation mechanisms of both substitutional and interstitial C during film deposition and growth were proposed. A surface diffusion process resulting in interstitial C incorporation was identified...

Structures and energies of many Si 3H 3+ isomers were investigated theoretically at the MP2/6-31G* level. The global minimum was the classical aromatic planar D 3h structure (5). Isodesmic equations indicate the resonance stabilization energy to be half that of the analogous cyclopropenyl cation. The next lowest energy minimum, with a divalent sili...

The structure and energy of the bicyclic nitrogen tetroxide cation, D 2d NO 4 + , and its C 2v transition state for dissociation into NO 2 + and O 2 have been studied theoretically by the coupled-cluster (CC) and similarity-transformed equation-of-motion coupled-cluster methods (STEOM-CC). The computed 137 kcal/mol energy of decomposition and 370 k...

Peculiarities of the molecular and electronic structure of P- and C-halogen-substituted phosphaalkenes have been considered on the basis of results of X-ray diffraction studies and quantumchemical calculations. Introduction of an electronegative halogen atom is shown to have an insignificant effect on the intramolecular bond angle distribution, whe...

The most stable structure of CB2H3 –, as established computationally, is the aromatic diboracyclopropenyl (diboriranyl) anion (5), while open-chainC 2v, isomer H2BCBH (7) is only 3 kcal/mol higher in energy at the QCISD(T)/6-311 +G**//MP2/6-31+G*+ZPE (HF/6-31 +G*). The 47-kcal/mol barrier between cyclic,5, and open-chain,7, structures suggests that...

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The molecular structure of 2,2,6,6-tetramethylpiperidinophosphaalkyne was determined by the X-ray structural method. The main geometrical parameters are as follows: PC 1.559(2), NC(sp) 1.316(2) Å, PCN 178.9(1)°, with an almost planar trigonal bond configuration for the N atom and the chair conformation of the piperidine ring. Structural evidence fo...

The structural, electronic, and energetic characteristics of CHNO and CHOP isomers, and also of several related compounds, were calculated by a nonempirical method. Enthalpies of these isomers, obtained using the method of isodesmic reactions, are given.

The results of non-empirical quantum-chemical calculations for silicon, phosphorus, and sulfur compounds of different structure are discussed. Qualitative orbital models, which establish a relation between the distribution of electrons and molecular structure and properties, are analysed. A general definition of stereoelectronic effects is presente...

Effets of pπpπ conjugation in phosphaalkenes have been considered by taking into account the results of X-ray structural studies and ab initio quantum-chemical calculations. The structural consequences of the conjugation depend to a certain extent on the character of the substituent and the place of its attachment to the double PC bond. Depending o...

On the basis of a study of the kinetics of the dark stages of the photoinitiated formation of acridines from substituted diphenylamines and bromoform the ionic nature of these stages was confirmed. Quantum chemical calculations confirmed the assumption of the dependence of the efficiency of cyclization on the charge state of the reacting molecules.

The imide—amide rearrangement of trialkyl arylimidophosphates by the action of catalytic amounts of boron trifluoride etherate proceeds at least partially by an intermolecular mechanism.

An analysis of main features of spatial and electronic structure of λ-iminophoshines has been carried out on the basis of experimental X-ray structural data and results of quantum chemical calculation

Conclusions Theoretical estimates were obtained for the first time for the molecular and electronic characteristics of the singlet and triplet states of oxyphosphonitride isomers and the transition states of their interconversions using the MP2(MP3)/DZ + P/3-21G approximations.

The initial reaction pathway including a transition state structure of the nitric oxide (NO) decomposition on the Si(001)(2x1) surface is investigated with the Density Functional (DFT) approach which provides detailed understanding of this reaction at atomistic level. Our previous work provided some insight into mechanism of the silicone oxynitride...