First-principles investigation of organic photovoltaic materials C60_{60}, C70_{70}, [C60_{60}]PCBM, and bis-[C60_{60}]PCBM using a many-body G0W0G_0W_0-Lanczos approach

We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C$_{60}$, C$_{70}$, [6,6]-phenyl-C$_{61}$-butyric-acid-methyl-ester ([C$_{60}$]PCBM), and bis-[C$_{60}$]PCBM using many-body perturbation theory within the Hedin's $G_0W_0$ approximation and an efficient Lanczos approach. Calculated vertical ionization potentials (VIP) and vertical electron affinities (VEA) of C$_{60}$ and C$_{70}$ agree very well with experimental values measured in gas phase. The density of states of all three molecules is also compared to photoemission and inverse photoemission spectra measured on thin-films, exhibiting a close agreement - a rigid energy-gap renormalization owing to intermolecular interactions in the thin-films. In addition, it is shown that the low-lying unoccupied states of [C$_{60}$]PCBM are all derived from the highest-occupied molecular orbitals and the lowest-unoccupied molecular orbitals of fullerene C$_{60}$. The functional side group in [C$_{60}$]PCBM introduces a slight electron transfer to the fullerene cage, resulting in small decreases of both VIP and VEA. This small change of VEA provides a solid justification for the increase of open-circuit voltage when replacing fullerene C$_{60}$ with [C$_{60}$]PCBM as the electron acceptor in bulk heterojunction polymer solar cells.Comment: 9 pages, 4 figures, and 7 table

Topological Crystalline Insulator Nanomembrane with Strain-Tunable Band Gap

The ability to fine-tune band gap and band inversion in topological materials is highly desirable for the development of novel functional devices. Here we propose that the electronic properties of a free-standing nanomembrane of topological crystalline insulator (TCI) SnTe and Pb$_{1-x}$Sn$_x$(Se,Te) are highly tunable by engineering elastic strain and controlling membrane thickness, resulting in tunable band gap and giant piezoconductivity. Membrane thickness governs the hybridization of topological electronic states on opposite surfaces, while elastic strain can further modulate the hybridization strength by controlling the penetration length of surface states. We propose a frequency-resolved infrared photodetector using force-concentration induced inhomogeneous elastic strain in TCI nanomembrane with spatially varying width. The predicted tunable band gap accompanied by strong spin-textured electronic states will open up new avenues for fabricating piezoresistive devices, thermoelectrics, infrared detectors and energy-efficient electronic and optoelectronic devices based on TCI nanomembrane.Comment: 10 pages, 9 figure

Bridging Coherence Optics and Classical Mechanics -- A Universal Light Polarization-Entanglement Complementary Relation

While optics and mechanics are two distinct branches of physics, they are connected. It is well known that geometrical/ray treatment of light has direct analogies to mechanical descriptions of particle motion. However, connections between coherence wave optics and classical mechanics are rarely reported. Here we explore links of the two for an arbitrary light field by performing a quantitative analysis of two optical coherence properties: polarization and entanglement (implied by a wave picture of light due to Huygens and Fresnel). A universal complementary identity relation is obtained. More surprisingly, optical polarization, entanglement, and their identity relation are shown to be quantitatively associated with mechanical concepts of center of mass and moment of inertia through the Huygens-Steiner theorem for rigid body rotation. The obtained result bridges coherence wave optics and classical mechanics through the two theories of Huygens.Comment: 6 pages, 2 figure

Single-cluster dynamics for the random-cluster model

We formulate a single-cluster Monte Carlo algorithm for the simulation of the random-cluster model. This algorithm is a generalization of the Wolff single-cluster method for the $q$-state Potts model to non-integer values $q>1$. Its results for static quantities are in a satisfactory agreement with those of the existing Swendsen-Wang-Chayes-Machta (SWCM) algorithm, which involves a full cluster decomposition of random-cluster configurations. We explore the critical dynamics of this algorithm for several two-dimensional Potts and random-cluster models. For integer $q$, the single-cluster algorithm can be reduced to the Wolff algorithm, for which case we find that the autocorrelation functions decay almost purely exponentially, with dynamic exponents $z_{\rm exp} =0.07 (1), 0.521 (7)$, and $1.007 (9)$ for $q=2, 3$, and 4 respectively. For non-integer $q$, the dynamical behavior of the single-cluster algorithm appears to be very dissimilar to that of the SWCM algorithm. For large critical systems, the autocorrelation function displays a range of power-law behavior as a function of time. The dynamic exponents are relatively large. We provide an explanation for this peculiar dynamic behavior.Comment: 7 figures, 4 table

Multivariable Scaling for the Anomalous Hall Effect

We derive a general scaling relation for the anomalous Hall effect in ferromagnetic metals involving multiple competing scattering mechanisms, described by a quadratic hypersurface in the space spanned by the partial resistivities. We also present experimental findings, which show strong deviation from previously found scaling forms when different scattering mechanism compete in strength but can be nicely explained by our theory