Quantum mechanical simulation of nanosized metal-oxide-semiconductor field-effect transistor using empirical pseudopotentials: A comparison for charge density occupation methods

The atomistic pseudopotential quantum mechanical calculations are used to study the transport in million atom nanosized metal-oxide-semiconductor field-effect transistors. In the charge self-consistent calculation, the quantum mechanical eigenstates of closed systems instead of scattering states of open systems are calculated. The question of how to use these eigenstates to simulate a nonequilibrium system, and how to calculate the electric currents, is addressed. Two methods to occupy the electron eigenstates to yield the charge density in a nonequilibrium condition are tested and compared. One is a partition method and another is a quasi-Fermi level method. Two methods are also used to evaluate the current: one uses the ballistic and tunneling current approximation, another uses the drift-diffusion method. (C) 2009 American Institute of Physics. [doi:10.1063/1.3248262]

Effect of implantation of nitrogen into SIMOX buried oxide on its fixed positive charge density

In order to obtain greater radiation hardness for SIMOX (separation by implanted oxygen) materials, nitrogen was implanted into SIMOX BOX (buried oxide). However, it has been found by the C-V technique employed in this work that there is an obvious increase of the fixed positive charge density in the nitrogen-implanted BOX with a 150 out thickness and 4 x 10(15) cm(-2) nitrogen implantation dose, compared with that unimplanted with nitrogen. On the other hand, for the BOX layers with a 375 nm thickness and implanted with 2 x 10(15) and 3 x 10(15) cm(-2) nitrogen doses respectively, the increase of the fixed positive charge density induced by implanted nitrogen has not been observed. The post-implantation annealing conditions are identical for all the nitrogen-implanted samples. The increase in fixed positive charge density in the nitrogen-implanted 150 nm BOX is ascribed to the accumulation of implanted nitrogen near the BOX/Si interface due to the post-implantation annealing process according to SIMS results. In addition, it has also been found that the fixed positive charge density in initial BOX is very small. This means SIMOX BOX has a much lower oxide charge density than thermal SiO2 which contains a lot of oxide charges in most cases.

Mode softening in charge-density excitations of a two-dimensional electron gas driven by Rashba spin-orbit interaction

The electron density response of a uniform two-dimensional (2D) electron gas is investigated in the presence of a perpendicular magnetic field and Rashba spin-orbit interaction (SOI). It is found that, within the Hartree-Fock approximation, a charge density excitation mode below the cyclotron resonance frequency shows a mode softening behavior, when the spin-orbit coupling strength falls into a certain interval. This mode softening indicates that the ground state of an interacting uniform 2D electron gas may be driven by the Rashba SOI to undergo a phase transition to a nonuniform charge density wave state.

Charge-density and spin-density excitations in a two-dimensional electron gas with Rashba spin-orbit coupling

We study theoretically the charge-density and spin-density excitations in a two-dimensional electron gas in the presence of a perpendicular magnetic field and a Rashba type spin-orbit coupling. The dispersion and the corresponding intensity of excitations in the vicinity of cyclotron resonance frequency are calculated within the framework of random phase approximation. The dependence of excitation dispersion on various system parameters, i.e., the Rashba spin-orbit interaction strength, the electron density, the Zeeman spin splitting, and the Coulomb interaction strength is investigated.

Charge displacement in ultraintense laser-plasma interaction

The distribution of optical held and charge density in the interaction between ultraintense ultrashort pulse laser and plasma is studied by numerical computation. The plasma considered has an exponential density profile. which corresponds to isothermal expanding. Our calculation shows that electrons are pushed forward by the incident laser, but ions, due to their much greater inertia, remain stationary. The resulting charge displacement forms a strong electrostatic field in the plasma. After the interaction of laser pulse and plasma. electrostatic energy still exists even after the laser pulse and will be absorbed by the plasma finally. This serves as an explanation to the mechanism of laser energy deposited into plasma.

Enhancement of three-photon absorption cross-sections in a novel class of symmetrical charge transfer fluorene-based molecules

The three-photon absorption effect (3PA) of two novel symmetrical charge transfer fluorene-based molecules (abbreviated as BASF and BMOSF) has been determined by using a Q-switched Nd:YAG laser pumped with 38 ps pulses at 1064 nm in DMF. The measured 3PA cross-sections are 84 x 10(-78) and 114 x 10(-78) cm(6) s(2), respectively. The geometries and electronic excitations of these two molecules are systematically studied by PM3 and ZINDO/S methods. The relationships between 3PA cross-sections and intramolecular charge transfer are discussed micromechanically. The experimental and theoretical results have shown that the larger intramolecular charge transfer, which was characterized by the charge density difference between the ground state (SO) and the first excited state (S-I), the greater enhancement of the 3PA cross-sections. (c) 2005 Elsevier B.V. All rights reserved.

Large three-photon absorption and intramolecular charge transfer of the bis-donor fluorene-based molecules

Three-photon absorption (3PA) of two fluorene-based molecules with D-pi-D structural motifs (abbreviated as BPAF and BCZF) has been determined by using a Q-switched Nd: YAG laser pumped with 38 ps pulses at 1064 nm in DMF. The measured 3PA cross-sections are 222 and 140 x 10(-78) cm(6) s(2) for BPAF and BCZF, respectively. AM1 calculations show that attaching different donors changes the charge density distribution of the fluorene skeleton, and it is observed that the 3PA cross-section can be enhanced with increasing intramolecular charge transfer character, measured by the parameter Delta p(1)/Delta p(2)/Delta p(1)'. (c) 2005 Elsevier B.V. All fights reserved.

Influence of gate dielectrics on charge transport in copper phthalocyanine thin-film transistors

Copper phthalocyanine organic thin-film transistors (OTFTs) were fabricated with top-gate geometry and the effects of different gate dielectrics on the transport proper-ties in OTFTs were studied. The mobility was found to be gate voltage dependent and the results showed that besides the charge density in the accumulation layer, the energetic disorder induced by gate dielectrics played an important role in determining the field-effect mobility in OTFTs.

Two overrun phenomena and their effects on fusion yield in the Coulomb explosion of heteronuclear clusters

Two overrun effects in the Coulomb explosion dynamics of heteronuclear clusters have been investigated theoretically by the use of a simplified electrostatic model. When the charge-to-mass ratio of light ions is higher than that of heavy ions, the light ions can overtake the heavy ions inside the cluster and acquire a higher kinetic energy. Further, if the charge density of the heavy ions is twice as high as that of the light ions, i.e. a proposed competitive parameter xi = rho BqB/rho AqA > 2, the inner light ions can overtake those light ions on the surface of the cluster and form a shock shell during the explosion, which might drive the intracluster collision and fusion of the light ions. Different regimes of nuclear fusion are discussed and the corresponding neutron yields are estimated. Our analysis indicates that the probability of intracluster fusion is quite low even if deuterated heteronuclear clusters such as (DI)(n) with large size and high competitive parameter are employed. However, heteronuclear clusters are still a better candidate compared with homonuclear clusters for enhancing the total intercluster fusion yield because both a higher energy region and a higher proportion of deuterons distributing in the energy region can be created in the deuterated heteronuclear clusters.

Thiophene-fluorene derivatives with high three-photon absorption activities and their application to optical power limiting

The three-photon absorption (3PA) properties of two thiophene-fluorene derivatives (abbreviated as MOTFTBr and ATFTBr) have been determined by using a Q-switched Nd:YAG laser pumped wish 38ps pulses at 1064nm in DMF. The measured 3PA cross-sections are 152x10(-78)cm(6)s(2) and 139x10(-78)cm(6)s(2), respectively. The optimized structures were obtained by AM1 calculations and the results indicate that these two molecules show nonplanar structures, and attaching different donors has different effects on the molecular structure. The charge density distributions during the excitation were also systematically studied by using AM1 method. In addition, an obvious optical power limiting effect induced by 3PA has been demonstrated for both derivatives.

First-principles study of UC2 and U2C3

The electronic structure and mechanical properties Of UC2 and U2C3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (PAW) method. Furthermore, in order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the generalized gradient approximation +U formalisms for the exchange-correlation term. We show that our calculated structural parameters and electronic properties for UC2 and U2C3 are in good agreement with the experimental data by choosing an appropriate Hubbard U = 3 eV. As for the chemical bonding nature, the contour plot of charge density and total density of states suggest that UC2 and U2C3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong C-C bonds. The present results also illustrate that the metal-carbon (U-C) bonding and the carbon-carbon covalent bonding in U2C3 are somewhat weaker than those in UC2, leading to the weaker thermodynamic stability at high temperature as observed by experiments.

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th-H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

The influence of Schottky contact metals on the strain of AlGaN barrier layers

Ir and Ni Schottky contacts on strained Al0.25Ga0.75N/GaN heterostructures, and the Ni Schottky contact with different areas on strained Al0.3Ga0.7N/GaN heterostructures have been prepared. Using the measured capacitance-voltage curves and the current-voltage curves obtained from the prepared Schottky contacts, the polarization charge densities of the AlGaN barrier layer for the Schottky contacts were analyzed and calculated by self-consistently solving Schrodinger's and Poisson's equations. It is found that the polarization charge density of the AlGaN barrier layer for the Ir Schottky contact on strained Al0.25Ga0.75N/GaN heterostructures is different from that of the Ni Schottky contact, and the polarization charge densities of the AlGaN barrier layer for Ni Schottky contacts with different areas on strained Al0.3Ga0.7N/GaN heterostructures are different corresponding to different Ni Schottky contact areas. As a result, the conclusion can be made that Schottky contact metals on strained AlGaN/GaN heterostructures have an influence on the strain of the AlGaN barrier layer. (C) 2008 American Institute of Physics.

Spin states and persistent currents in a quantum ring with an embedded magnetic impurity

Spin states and persistent currents are investigated theoretically in a quantum ring with an embedded magnetic ion under a uniform magnetic field including the spin-orbit interactions. The magnetic impurity acts as a spin-dependent delta-potential for electrons and results in gaps in the energy spectrum, consequently suppressing the oscillation of the persistent currents. The competition between the Zeeman splittings and the s-d exchange interaction leads to a transition of the electron ground state in the ring. The interplay between the periodic potential induced by the Rashba and Dresselhaus spin-orbit interactions and the delta-potential induced by the magnetic impurity leads to significant variation in the energy spectrum, charge density distribution, and persistent currents of electrons in the ring.