This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known aspects of the fundamental NEGF theory for a system of interacting electrons, photons and phonons with relevance for the simulation of optoelectronic devices and introduces at the same time new approaches to the theoretical description of the elementary processes of photovoltaic device operation, such as photogeneration via coherent excitonic absorption, phonon-mediated indirect optical transitions or non-radiative recombination via defect states. While the description of the theoretical framework is kept as general as possible, two specific prototypical quantum photovoltaic devices, a single quantum well photodiode and a silicon-oxide based superlattice absorber, are used to illustrated the kind of unique insight that numerical simulations based on the theory are able to provide.
We derive the expressions of photon energy and particle currents inside an open nanosystem interacting with light using non-equilibrium Green's functions. The model allows different temperatures for the electron reservoirs, which basically defines a photovoltaic-thermoelectric hybrid. Thanks to these expressions, we formulate the steady-state entropy production rate to assess the efficiency of reversible photovoltaic-thermoelectric nanodevices. Next, quantum dot based nanojunctions are closely examined. We show that entropy production is always positive when one considers spontaneous emission …
In this work, a mesoscopic model based on the non-equilibrium Green's function formalism for a tight-binding-like effective Hamiltonian is used to investigate a selectively contacted quantum dot array designed for operation as a single junction quantum dot solar cell. By establishing a direct relation between nanostructure configuration and optoelectronic properties, the investigation reveals the influence of inter-dot and dot-contact coupling strengths on the rates of charge carrier photogeneration, radiative recombination, and extraction at contacts, and consequently on the ultimate performa…
The photovoltaic reciprocity theory relates the electroluminescence spectrum of a solar cell under applied bias to the external photovoltaic quantum efficiency of the device as measured at short circuit conditions. Its derivation is based on detailed balance relations between local absorption and emission rates in optically isotropic media with non-degenerate quasi-equilibrium carrier distributions. In many cases, the dependence of density and spatial variation of electronic and optical device states on the point of operation is modest and the reciprocity relation holds. In nanostructure-based…
We establish, through numerical calculations and comparisons with a recursive Green's function based implementation of the Landauer-Büttiker formalism, an efficient method for studying Anderson localization in quasi-one-dimensional and two-dimensional systems using the Kubo-Greenwood formalism. Although the recursive Green's function method can be used to obtain the localization length of a mesoscopic conductor, it is numerically very expensive for systems that contain a large number of atoms transverse to the transport direction. On the other hand, linear-scaling has been achieved with the Ku…
We develop a Green's function formalism for spin transport through heterostructures that contain metallic leads and insulating ferromagnets. While this formalism in principle allows for the inclusion of various magnonic interactions, we focus on Gilbert damping. As an application, we consider ballistic spin transport by exchange magnons in a metal-insulator-metal heterostructure with and without disorder. For the former case, we show that the interplay between disorder and Gilbert damping leads to spin current fluctuations. For the case without disorder, we obtain the dependence of the transmi…
Spin dependent electron transport through a magnetic resonant tunneling diode
纳米结构中的电子输运性质可以例如通过使用半经典维格纳形式体系或量子力学格林函数形式体系来建模。我们比较了磁共振隧穿二极管的情况下，这些方法的性能和结果。我们在自洽自旋密度泛函理论中实现了这两种方法。我们的数值实现的维格纳形式主义是基于有限差分格式，而格林函数形式主义的有限元方法。作为一个具体的应用程序，我们认为Slobodskyy等研究的设备。[Phys. Rev. Lett. 90，246601（2003）]，并分析其实验结果。维格纳函数和格林函数形式主义给出了类似的电子密度和电位，但令人惊讶的是，前一种方法需要更多的计算机资源，以获得数值准确的结果电流。这两种形式都可以成功地用于模拟磁共振隧穿二极管结构。
We study the I-V characteristic of mesoscopic systems or Quantum dot attached of a pair of superconducting leads. Interaction effects in the quantum dot are considered through the charging energy of the quantum dot; the treatment of such effects are considered within a Poisson-non-equilibrium function scheme.
Absorption and emission in inorganic bipolar solar cells based on low dimensional structures exhibiting the effects of quantum confinement is investigated in the framework of a comprehensive microscopic theory of the optical and electronic degrees of freedom of the photovoltaic system. In a quantum-statistical treatment based on non-equilibrium Green's functions, the optical transition rates are related to the conservation of electronic currents, providing a quantum version of the balance equations describing the operation of a photovoltaic device. The generalized Planck law used for the deter…
The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but remains challenging. We developed a rigorous anharmonic AGF model to incorporate anharmonicity at interfaces in 3-D structures with first-principles force constants. Thermal conductance of silicon- and aluminum-based interfaces is significantly enhanced resulting from the new channels opened by inelastic scattering. This work represents a major step forward …
In this work the conducting properties of graphene lattice with a particular concentration of defect (5\% and 10\%) has been studied. The real space block recursion method introduced by Haydock et al. has been used in presence of the random distribution of defects in graphene. This Green function based method is found more powerful than the usual reciprocal based methods which need artificial periodicity. Different resonant states appear because of the presence of topological and local defects are studied within the framework of Green function.
We develop a non-equilibrium Green's function formalism to study magnonic spin transport through a strongly anisotropic ferromagnetic insulator contacted by metallic leads. We model the ferromagnetic insulator as a finite-sized one-dimensional spin chain, with metallic contacts at the first and last sites that inject and detect spin in the form of magnons. In the presence of anisotropy, these ferromagnetic magnons become elliptically polarized, and spin conservation is broken. We show that this gives rise to a novel parasitic spin conductance, which becomes dominant at high anisotropy. Moreove…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an interface via non-equilibrium Green's function (NEGF) formalism. Based on the real-space scattering rate matrix, a decomposition of the interfacial spectral energy exchange is made into contributions from local and non-local anharmonic interactions, of which the former is shown to be predominant for high-frequency phonons whereas both are important for low-f…
We derive an improved version of the recursive Green's function formalism (RGF), which is a standard tool in the quantum transport theory. We consider the case of disordered quasi one-dimensional materials where the disorder is applied in form of randomly distributed realistic defects, leading to partly periodic Hamiltonian matrices. The algorithm accelerates the common RGF in the recursive decimation scheme, using the iteration steps of the renormalization decimation algorithm. This leads to a smaller effective system, which is treated using the common forward iteration scheme. The computatio…
Due to random dopant fluctuations, the device-to-device variability is a serious challenge to emerging nanoelectronics. In this work we present theoretical formalisms and numerical simulations of quantum transport variability, based on the nonequilibrium Green's functions and the multiple scattering theory. We have developed a general formalism using the diagrammatic technique within the coherent potential approximation (CPA) that can be applied to a wide range of disorder concentrations. In addition, we have developed a method by using a perturbative expansion within the low concentration app…
We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF) formalism and corresponding one-to-one semi-classical framework based upon Boltzmann transport theory for the narrow-bandwidth electronic energy organic semiconductor crystal material and device. In this process, we have formulated electronic self-energy interaction with acoustic and polar optical phonon mode with one phonon and two phonon interactions through Feyn…
In recent past extensive device simulation work has already been done on TFETs. Various ways have been suggested to model TFETs. In our paper we look at one such particular way to model these devices. The Non equilibrium green's formalism has proved effective in modeling nano scale devices. We model complete SiGe and GaAs tunnel FET for the first time using the NEGF formalism, also taking acoustic phonon scattering into account. We analyze them on the grounds of I-V curve, Ion-Ioff ration and subthreshold slope. The poisson equation and the equilibrium statistical mechanical equation has been …
The single-particle Green's function (GF) of mesoscopic structures plays a central role in mesoscopic quantum transport. The recursive GF technique is a standard tool to compute this quantity numerically, but it lacks physical transparency and is limited to relatively small systems. Here we present a numerically efficient and physically transparent GF formalism for a general layered structure. In contrast to the recursive GF that directly calculates the GF through the Dyson equations, our approach converts the calculation of the GF to the generation and subsequent propagation of a scattering w…
A near-field thermophotovoltaic (TPV) system with a multilayer emitter of alternate tungsten and alumina layer is proposed in this paper. The fluctuational electrodynamics along with the dyadic Green function for a multilayered structure is applied to calculate the spectral heat flux, and the charge transport equations are solved to get the photocurrent generation and electrical power output. The spectral heat flux is much enhanced when plain tungsten emitter is replaced with multilayer emitter. The mechanism of surface plasmon polariton coupling in the tungsten thin film, which is responsible…
On the basis of the tight-binding formalism and Green function technique we obtain all the Green functions matrix elements for a biased chain with a linear variation of the electron on-site energy. Their dependence on the system parameters is analyzed in the context of through-molecule electron transport.
The steady-state electronic transport across periodically driven systems can be efficiently addressed using Landauer-Büttiker formalism. The time-dependent nonequilibrium Green's function theory then may be adapted for developing direct and universal calculation schemes. Here we propose an alternative scheme to carry out the calculations. The idea is based on treating the transport problem in frequency domain and designing Green's functions for the corresponding Hamiltonians rewritten in Floquet-Sambe formalism. We show that within our approach the expressions for time-periodic currents and de…
The main goal of this paper is to put on solid mathematical grounds the so-called Non-Equilibrium Green's Function (NEGF) transport formalism for open systems. In particular, we derive the Jauho-Meir-Wingreen formula for the time-dependent current through an interacting sample coupled to non-interacting leads. Our proof is non-perturbative and uses neither complex-time Keldysh contours, nor Langreth rules of 'analytic continuation'. We also discuss other technical identities (Langreth, Keldysh) involving various many body Green's functions. Finally, we study the Dyson equation for the advanced…
The bulk photovoltaic effect is an example of a non-linear optical response that leads to a DC current that is relevant for photo-voltaic applications. In this work, we theoretically study this effect in the presence of electron-phonon interactions. Using the response function formalism we find that the non-linear optical response, in general, contains three operator correlation functions, one of which is not ordered in time. This latter correlator cannot be computed from equilibrium field theory. Using a semiclassical approach instead, we show that the bulk photovoltaic effect can be attribut…
We discuss an extension of our earlier work on the time-dependent Landauer--Büttiker formalism for noninteracting electronic transport. The formalism can without complication be extended to superconducting central regions since the Green's functions in the Nambu representation satisfy the same equations of motion which, in turn, leads to the same closed expression for the equal-time lesser Green's function, i.e., for the time-dependent reduced one-particle density matrix. We further write the finite-temperature frequency integrals in terms of known special functions thereby considerably speedi…
We report the investigation of full-counting statistics (FCS) of transferred charge and spin in the transient regime where the connection between central scattering region (quantum dot) and leads are turned on at $t=0$. A general theoretical formulation for the generating function (GF) is presented using a nonequilibrium Green's function approach for the quantum dot system. In particular, we give a detailed derivation on how to use the method of path integral together with nonequilibrium Green's function technique to obtain the GF of FCS in electron transport systems based on the two-time quan…
Using a Green's function formalism we derive analytical expressions for the electronic transmittance through a benzene ring. To motivate the approach we first solve the resonant level system and then extend the method to the benzene case. These results can be used to validate numerical methods.
The carrier generation in insulators subjected to strong electric fields is characterized by the Landau-Zener formula for the tunneling probability with a nonperturbative exponent. Despite its long history with diverse applications and extensions, study of nonequilibrium steady states and associated current response in the presence of the generated carriers has been mainly limited to numerical simulations so far. Here, we develop a framework to calculate the nonequilibrium Green's function of generic insulating systems under a DC electric field, in the presence of a fermionic reservoir. Using …
The multiple scattering formalism is used to extract irreducible N-body parts of Green's functions and Casimir energies describing the interaction of N objects that are not necessarily mutually disjoint. The irreducible N-body scattering matrix is expressed in terms of single-body transition matrices. The irreducible N-body Casimir energy is the trace of the corresponding irreducible N-body part of the Green's function. This formalism requires the solution of a set of linear integral equations. The irreducible three-body Green's function and the corresponding Casimir energy of a massless scala…
