First-principles materials design of CuInSe2-based high-efficiency photovoltaic solar cells

Based on ab initio   electronic structure calculations by self-interaction-corrected local-density-approximation (SIC-LDA) with the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA), we propose a materials design for high efficiency photovoltaic solar cells (PVSCs). It is shown that (i) the concentration dependence of the mixing energy of CuIn_1−xGa_xSe₂${\mathrm{CuIn}}_{1-x}{\mathrm{Ga}}_x{\mathrm{Se}}_2$ shows upward convexity, thus this system favors phase separation. Due to the type II band alignment between CuInSe₂${\mathrm{CuInSe}}_2$ and CuGaSe₂${\mathrm{CuGaSe}}_2$, efficient electron–hole separation is realized in decomposed phase of this system. (ii) CuIn_1−xZn_0.5xSn_0.5xSe₂${\mathrm{CuIn}}_{1-x}{\mathrm{Zn}}_{0.5x}{\mathrm{Sn}}_{0.5x}{\mathrm{Se}}_2$ has a direct band gap and no impurity state appears in the gap. Therefore, cost reduction is possible by using Zn and Sn instead of In. (iii) n-type CuAl_1−xSn_xS₂${\mathrm{CuAl}}_{1-x}{\mathrm{Sn}}_x{\mathrm{S}}_2$ and p-type Cu_1−xV_CuxAlS₂${\mathrm{Cu}}_{1-x}{\mathrm{V}}_{\mathrm{Cu}x}{\mathrm{AlS}}_2$ have negative activation energy for doped impurities and are expected to be low-resistive transparent conducting sulfides, which should be useful for CuInSe₂${\mathrm{CuInSe}}_2$-based PVSCs.     

The H2+ molecular ion: Low-lying states

Matching for a wavefunction the WKB expansion at large distances and Taylor expansion at small distances leads to a compact, few-parametric uniform approximation found in Turbiner and Olivares-Pilon (2011). The ten low-lying eigenstates of H₂⁺ of the quantum numbers (n,m,Λ,±)$(n,m,\Lambda ,\pm )$  with n=m=0$n=m=0$ at Λ=0,1,2$\Lambda =0,1,2$, with n=1$n=1$, m=0$m=0$ and n=0$n=0$, m=1$m=1$ at Λ=0$\Lambda =0$ of both parities are explored for all interproton distances R$R$. For all these states this approximation provides the relative accuracy ?10⁻⁵$?10^{-5}$ (not less than 5 s.d.) locally, for any real coordinate x$x$ in eigenfunctions, when for total energy E(R)$E\left(R\right)$ it gives 10-11 s.d. for R∈[0,50]$R\in [0,50]$  a.u. Corrections to the approximation are evaluated in the specially-designed, convergent perturbation theory. Separation constants are found with not less than 8 s.d. The oscillator strength for the electric dipole transitions E1$E1$ is calculated with not less than 6 s.d. A dramatic dip in the E1$E1$ oscillator strength f_{1sσg−3pσu}$f_{1s{\sigma }_g-3p{\sigma }_u}$ at R∼R_eq$R\sim R_{eq}$ is observed. The magnetic dipole and electric quadrupole transitions are calculated for the first time with not less than 6 s.d. in oscillator strength. For two lowest states (0,0,0,±)$(0,0,0,\pm )$ (or, equivalently, 1sσ_g$1s{\sigma }_g$ and 2pσ_u$2p{\sigma }_u$ states) the potential curves are checked and confirmed in the Lagrange mesh method within 12 s.d. Based on them the Energy Gap between 1sσ_g$1s{\sigma }_g$ and 2pσ_u$2p{\sigma }_u$ potential curves is approximated with modified Pade Re^−R[Pade(8/7)](R)$R{e}^{-R}\left[Pade(8/7)\right]\left(R\right)$ with not less than 4-5 figures at R∈[0,40]$R\in [0,40]$ a.u. Sum of potential curves E_1sσg+E_2pσu$E_{1s{\sigma }_g}+E_{2p{\sigma }_u}$ is approximated by Pade 1/R[Pade(5/8)](R)$1/R\left[Pade(5/8)\right]\left(R\right)$ in R∈[0,40]$R\in [0,40]$ a.u. with not less than 3-4 figures.     

On the Riemannian geometry of Seiberg–Witten moduli spaces

We construct a natural L²$L^2$-metric on the perturbed Seiberg–Witten moduli spaces _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$ of a compact 4-manifold M$M$, and we study the resulting Riemannian geometry of _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$. We derive a formula which expresses the sectional curvature of _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$ in terms of the Green operators of the deformation complex of the Seiberg–Witten equations. In case M$M$ is simply connected, we construct a Riemannian metric on the Seiberg–Witten principal U(1)$U\left(1\right)$ bundle P→_Mμ+$\mathfrak{P}\to {\mathfrak{M}}_{{\mu }^{+}}$ such that the bundle projection becomes a Riemannian submersion. On a Kähler surface M$M$, the L²$L^2$-metric on _Mμ+${\mathfrak{M}}_{{\mu }^{+}}$ coincides with the natural Kähler metric on moduli spaces of vortices.     

Entanglement thresholds for displaying the quantum nature of teleportation

A protocol for transferring an unknown single qubit state evidences quantum features when the average fidelity of the outcomes is, in principle, greater than 2/3$2/3$. We propose to use the probabilistic and unambiguous state extraction scheme   as a mechanism to redistribute the fidelity in the outcome of the standard teleportation when the process is performed with an X$X$-state as a noisy quantum channel. We show that the entanglement of the channel is necessary but not sufficient in order for the average fidelity f_X$f_X$ to display quantum features, i.e., we find a threshold C_X$C_X$ for the concurrence of the channel. On the other hand, if the mechanism for redistributing fidelity is successful then we find a filterable outcome with average fidelity f_X,0$f_{X,0}$ that can be greater than f_X$f_X$. In addition, we find the threshold concurrence of the channel C_X,0$C_{X,0}$ in order for the average fidelity f_X,0$f_{X,0}$ to display quantum features and surprisingly, the threshold concurrence C_X,0$C_{X,0}$ can be less than C_X$C_X$. Even more, we find some special cases for which the threshold values become zero.     

Random matrix theory for transition strength densities in finite quantum systems: Results from embedded unitary ensembles

Embedded random matrix ensembles are generic models for describing statistical properties of finite isolated interacting quantum many-particle systems. For the simplest spinless fermion (or boson) systems, with say m$m$ fermions (or bosons) in N$N$ single particle states and interacting via k$k$-body interactions, we have EGUE(k$k$) [embedded GUE of k$k$-body interactions] with GUE embedding and the embedding algebra is U(N)$U\left(N\right)$. A finite quantum system, induced by a transition operator, makes transitions from its states to the states of the same system or to those of another system. Examples are electromagnetic transitions (then the initial and final systems are same), nuclear beta and double beta decay (then the initial and final systems are different), particle addition to or removal from a given system and so on. Towards developing a complete statistical theory for transition strength densities (transition strengths multiplied by the density of states at the initial and final energies), we have derived formulas for the lower order bivariate moments of the strength densities generated by a variety of transition operators. Firstly, for a spinless fermion system, using EGUE(k$k$) representation for a Hamiltonian that is k$k$-body and an independent EGUE(t$t$) representation for a transition operator that is t$t$-body and employing the embedding U(N)$U\left(N\right)$ algebra, finite-N$N$ formulas for moments up to order four are derived, for the first time, for the transition strength densities. Secondly, formulas for the moments up to order four are also derived for systems with two types of spinless fermions and a transition operator similar to beta decay and neutrinoless beta decay operators. In addition, moments formulas are also derived for a transition operator that removes k₀$k_0$ number of particles from a system of m$m$ spinless fermions. In the dilute limit, these formulas are shown to reduce to those for the EGOE version derived using the asymptotic limit theory of Mon and French (1975). Numerical results obtained using the exact formulas for two-body (k=2$k=2$) Hamiltonians (in some examples for k=3$k=3$ and 4$4$) and the asymptotic formulas clearly establish that in general the smoothed (with respect to energy) form of the bivariate transition strength densities take bivariate Gaussian form for isolated finite quantum systems. Extensions of these results to bosonic systems and EGUE ensembles with further symmetries are discussed.     

Non-Abelian fusion rules from an Abelian system

We demonstrate the emergence of non-Abelian fusion rules for excitations of a two dimensional lattice model built out of Abelian degrees of freedom. It can be considered as an extension of the usual toric code model on a two dimensional lattice augmented with matter fields. It consists of the usual C(Z_p)$\mathbb{C}\left({\mathbb{Z}}_p\right)$ gauge degrees of freedom living on the links together with matter degrees of freedom living on the vertices. The matter part is described by a n$n$ dimensional vector space which we call H_n$H_n$. The Z_p${\mathbb{Z}}_p$ gauge particles act on the vertex particles and thus H_n$H_n$ can be thought of as a C(Z_p)$\mathbb{C}\left({\mathbb{Z}}_p\right)$ module. An exactly solvable model is built with operators acting in this Hilbert space. The vertex excitations for this model are studied and shown to obey non-Abelian fusion rules. We will show this for specific values of n$n$ and p$p$, though we believe this feature holds for all n>p$n>p$. We will see that non-Abelian anyons of the quantum double of C(S₃)$\mathbb{C}\left(S_3\right)$ are obtained as part of the vertex excitations of the model with n=6$n=6$ and p=3$p=3$. Ising anyons are obtained in the model with n=4$n=4$ and p=2$p=2$. The n=3$n=3$ and p=2$p=2$ case is also worked out as this is the simplest model exhibiting non-Abelian fusion rules. Another common feature shared by these models is that the ground states have a higher symmetry than Z_p${\mathbb{Z}}_p$. This makes them possible candidates for realizing quantum computation.     

Lifshitz-point correlation length exponents from the large-n expansion

The large-n expansion is applied to the calculation of thermal critical exponents describing the critical behavior of spatially anisotropic d-dimensional systems at m  -axial Lifshitz points. We derive the leading non-trivial 1/n$1/n$ correction for the perpendicular correlation-length exponent _νL2${\nu }_{L2}$ and hence several related thermal exponents to order O(1/n)$O(1/n)$. The results are consistent with known large-n expansions for d  -dimensional critical points and isotropic Lifshitz points, as well as with the second-order epsilon expansion about the upper critical dimension d^?=4+m/2$d^{?}=4+m/2$ for generic m∈[0,d]$m\in [0,d]$. Analytical results are given for the special case d=4$d=4$, m=1$m=1$. For uniaxial Lifshitz points in three dimensions, 1/n$1/n$ coefficients are calculated numerically. The estimates of critical exponents at d=3$d=3$, m=1$m=1$ and n=3$n=3$ are discussed.     

Simulation study of semi-superjunction power MOSFET with SiGe pillar

The feasibility of applying the semi-superjunction (Semi-SJ) with SiGe-pillar (SGP) concept to Power MOSFET is studied in this paper. The electrical performances of SGP are compared with the conventional Power MOSFET through 3D device simulation work in terms of specific-on resistance (_Ron)$\left(R_{on}\right)$, breakdown-voltage (BV  ), the effect to change the Ge mole fraction in the SGP and the thermal stabilization. The results show that the _Ron$R_{on}$ is reduced by 44% on the base of BVs   reducing only 4.8%, tradeoff _Ron$R_{on}$ vs. BV and thermal stabilization of SGP are superior to that of conventional Semi-SJ since the strain effect inducing into the SGP structure in the low power device application.     

Thermodynamics properties of an anisotropic Ising antiferromagnet in both external longitudinal and transverse fields

We have studied the anisotropic two-dimensional nearest-neighbor Ising model with competitive interactions in both uniform longitudinal field H$H$ and transverse magnetic field Ω$\Omega$. Using the effective-field theory (EFT) with correlation in cluster with N=1$N=1$ spin we calculate the thermodynamic properties as a function of temperature with values H$H$ and Ω$\Omega$ fixed. The model consists of ferromagnetic interaction _Jx$J_x$ in the x$x$ direction and antiferromagnetic interaction _Jy$J_y$ in the y$y$ direction, and it is found that for H/_Jy∈[0,2]$H/J_y\in [0,2]$ the system exhibits a second-order phase transition. The thermodynamic properties are obtained for the particular case of λ=_Jx/_Jy=1$\lambda =J_x/J_y=1$ (isotropic square lattice).     

Cross sections for (d–t) neutron interaction with germanium isotopes

The cross sections for (n,x)$(n,x)$ reactions with Ge isotopes were measured at (d–t) neutron energies around 14 MeV with the activation technique using metal discs of natural composition. Calculations of detector efficiency, incident neutron spectrum and correction factors were performed with the Monte Carlo technique (MCNP4C code). Cross sections data are presented for ⁷⁰Ge(n,2n$n,2n$)⁶⁹Ge, ⁷⁴Ge(n,α$n,\alpha$)^71mZn, ⁷⁶Ge(n,2n$n,2n$)^75(m + g)Ge, ⁷⁰Ge(n,p$n,p$)⁷⁰Ga and ⁷²Ge(n,2n$n,2n$)^71gGe reactions. The cross section results for ⁷²Ge(n,2n$n,2n$)^71gGe reaction were reported for the first time. Some other cross sections were obtained with higher precision, including the ⁷⁰Ge(n,p$n,p$)⁷⁰Ga reaction. Theoretical calculations of excitation functions were performed with the TALYS-1.0 code and compared with the experimental cross section values. Data were included in the EXFOR database.     

Thermalization in one- plus two-body ensembles for dense interacting boson systems

Employing one- plus two-body random matrix ensembles for bosons, temperature and entropy are calculated, using different definitions, as a function of the two-body interaction strength λ   for a system with 10 bosons (m=10$m=10$) in five single-particle levels (N=5$N=5$). It is found that in a region λ∼_λt$\lambda \sim {\lambda }_t$, different definitions give essentially the same values for temperature and entropy, thus defining a thermalization region. Also, (m,N)$(m,N)$ dependence of _λt${\lambda }_t$ has been derived. It is seen that _λt${\lambda }_t$ is much larger than the λ values where level fluctuations change from Poisson to GOE and strength functions change from Breit–Wigner to Gaussian.     

Schizophrenic active neutrinos and exotic sterile neutrinos

We implement a schizophrenic scenario for the active neutrinos in a model in which there are also exotic right-handed neutrinos making a model with a local U_(1)B−L$U{(1)}_{B-L}$ anomaly free. Two of right-handed neutrinos carry B−L=−4$B-L=-4$ while the third one carries B−L=5$B-L=5$. Unlike the non-exotic version of the model, in which all right-handed neutrinos carry the same B−L=−1$B-L=-1$ charge, in this case the neutrinos have their own scalar sector and no hierarchy in the Yukawa coupling in the Dirac mass term is necessary.     

QCD as a topologically ordered system

We argue that QCD belongs to a topologically ordered phase similar to many well-known condensed matter systems with a gap such as topological insulators or superconductors. Our arguments are based on an analysis of the so-called “deformed QCD” which is a weakly coupled gauge theory, but nevertheless preserves all the crucial elements of strongly interacting QCD, including confinement, nontrivial θ$\theta$ dependence, degeneracy of the topological sectors, etc. Specifically, we construct the so-called topological “BF” action which reproduces the well known infrared features of the theory such as non-dispersive contribution to the topological susceptibility which cannot be associated with any propagating degrees of freedom. Furthermore, we interpret the well known resolution of the celebrated U(1)_A$U{\left(1\right)}_A$ problem where the would be η^′${\eta }^{\prime }$ Goldstone boson generates its mass as a result of mixing of the Goldstone field with a topological auxiliary field characterizing the system. We then identify the non-propagating auxiliary topological field of the BF formulation in deformed QCD with the Veneziano ghost (which plays the crucial role in resolution of the U(1)_A$U{\left(1\right)}_A$ problem). Finally, we elaborate on relation between “string-net” condensation in topologically ordered condensed matter systems and long range coherent configurations, the “skeletons”, studied in QCD lattice simulations.     

Mixed density wave state in quasi-2D organic conductor

The density wave phase of α-$\alpha \mathrm{-}$(BEDT-TTF)₂KHg(SCN)₄ was investigated by transport properties and magnetic susceptibility. The density wave transition was observed as a broad increase at T_DW$T_{\mathrm{DW}}$=9 K by resistance measurement. Temperature dependence of the static magnetic susceptibility χ$\chi$ shows a large Curie tail below 100 K. By subtracting the Curie component, we found that the magnetic susceptibility increases like weak ferromagnetism with decreasing temperature below 7.4 K. The gradual increase of χ$\chi$ below T_DW$T_{\mathrm{DW}}$ is not expected in simple CDW or SDW, where the magnetic susceptibility decreases with decreasing temperature due to the reduction of Pauli paramagnetic component. To explain the weak ferromagnetic behavior, we consider the coexistence of CDW and SDW. We propose a model of the mixed density wave, where CDW exists with antiferromagnetically coupled canting spins.     

A hidden analytic structure of the Rabi model

The Rabi model describes the simplest interaction between a cavity mode with a frequency ω_c${\omega }_c$ and a two-level system with a resonance frequency ω₀${\omega }_0$. It is shown here that the spectrum of the Rabi model coincides with the support of the discrete Stieltjes integral measure in the orthogonality relations of recently introduced orthogonal polynomials. The exactly solvable limit of the Rabi model corresponding to Δ=ω₀/(2ω_c)=0$\Delta ={\omega }_0/\left(2{\omega }_c\right)=0$, which describes a displaced harmonic oscillator, is characterized by the discrete Charlier polynomials in normalized energy ?$?$, which are orthogonal on an equidistant lattice. A non-zero value of Δ$\Delta$ leads to non-classical discrete orthogonal polynomials ?_k(?)${?}_k\left(?\right)$ and induces a deformation of the underlying equidistant lattice. The results provide a basis for a novel analytic method of solving the Rabi model. The number of ca. 1350 calculable energy levels per parity subspace obtained in double precision (cca 16 digits) by an elementary stepping algorithm is up to two orders of magnitude higher than is possible to obtain by Braak’s solution. Any first n$n$ eigenvalues of the Rabi model arranged in increasing order can be determined as zeros of ?_N(?)${?}_N\left(?\right)$ of at least the degree N=n+n_t$N=n+n_t$. The value of n_t>0$n_t>0$, which is slowly increasing with n$n$, depends on the required precision. For instance, n_t?26$n_t?26$ for n=1000$n=1000$ and dimensionless interaction constant κ=0.2$\kappa =0.2$, if double precision is required. Given that the sequence of the l$l$th zeros x_nl$x_{nl}$’s of ?_n(?)${?}_n\left(?\right)$’s defines a monotonically decreasing discrete flow with increasing n$n$, the Rabi model is indistinguishable from an algebraically solvable model in any finite precision. Although we can rigorously prove our results only for dimensionless interaction constant κ<1$\kappa <1$, numerics and exactly solvable example suggest that the main conclusions remain to be valid also for κ≥1$\kappa \ge 1$.     

Three PT-symmetric Hamiltonians with completely different spectra

We discuss three Hamiltonians, each with a central-field part H₀$H_0$ and a PT-symmetric perturbation igz$igz$. When H₀$H_0$ is the isotropic Harmonic oscillator the spectrum is real for all g$g$ because H$H$ is isospectral to H₀+g²/2$H_0+g^2/2$. When H₀$H_0$ is the Hydrogen atom then infinitely many eigenvalues are complex for all g$g$. If the potential in H₀$H_0$ is linear in the radial variable r$r$ then the spectrum of H$H$ exhibits real eigenvalues for 0<g<g_c$0<g<g_c$ and a PT phase transition at g_c$g_c$.