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American Journal of Physics

A classical analog for defects in quantum band formation

Paolo Francisco, Tadan Cobb, Shawn A. Hilbert, Scott Carr

Published Jan 21, 2022• 0 citations
Publisher

Abstract

When many individual atoms come together to form a solid, their interaction splits their electronic energy levels to form continuous bands separated by forbidden energy ranges known as band gaps. Introducing defects in a solid results in new electron energy levels that may lie inside the bandgaps. The presence of these defect levels is the heart of the semiconductor-based devices that play a significant role in the modern world. Quantum mechanics provides the best description of interacting atoms. However, band formation is not unique to small-scale atomic interactions but rather is a result of the wave-nature of Schrödinger's equation, which governs quantum mechanics. Using oscillations in a mass-spring system, we present a table-top, classical analog to the quantum system illustrating how defects in a one-dimensional lattice produce changes to the band structure. A pair of masses connected by a spring plays the role of a single atom. Interactions between “atoms” are introduced with weak coupling springs producing two distinct frequency bands from the translational and fundamental modes. Defects are introduced by altering an oscillator pair's total mass or internal spring constant. We provide the theoretical groundwork and experimental verification of the model along with a discussion of the value and limitations of the model as a macroscopic tool to visualize the microscopic world.

DOI
10.1119/10.0009053

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When many individual atoms come together to form a solid, their interaction splits their electronic energy levels to form continuous bands separated by forbidden energy ranges known as band gaps. Introducing defects in a solid results in new electron energy levels that may lie inside the bandgaps. The presence of these defect levels is the heart of the semiconductor-based devices that play a significant role in the modern world. Quantum mechanics provides the best description of interacting atoms. However, band formation is not unique to small-scale atomic interactions but rather is a result of the wave-nature of Schrödinger's equation, which governs quantum mechanics. Using oscillations in a mass-spring system, we present a table-top, classical analog to the quantum system illustrating how defects in a one-dimensional lattice produce changes to the band structure. A pair of masses connected by a spring plays the role of a single atom. Interactions between “atoms” are introduced with weak coupling springs producing two distinct frequency bands from the translational and fundamental modes. Defects are introduced by altering an oscillator pair's total mass or internal spring constant. We provide the theoretical groundwork and experimental verification of the model along with a discussion of the value and limitations of the model as a macroscopic tool to visualize the microscopic world.
Chapter 3 provides a brief review of a few concepts from classical Newtonian physics, and how this fails to explain phenomena at the nanoscopic scale. As is detailed within, the classical mechanical model is able to describe all observed physical phenomena; however, when it comes to the nanoscale this model breaks down, because the properties of the materials change dramatically. At this scale, the surface-to-volume ratio increases, gravitational forces become negligible and random molecular motion becomes more important. This changes the properties of the material and affects the devices that are fabricated at this scale. It is hence necessary to develop a new model that can explain such physical phenomena. This has led to a new branch of physics, i.e. quantum physics (QP) or quantum mechanics, which is able to explain the behavior observed at nanoscale. QP enables us to explain phenomena such as the photoelectric effect, Compton effect. etc. In this chapter, we introduce quantum mechanics and how it evolved in the late 19th and early 20th centuries. Further, light’s behaviour as a particle as well as a wave is described by the photoelectric effect and Young’s double-slit experiment, respectively. Further, the dual nature of the particle is explained using the de Broglie principle. Schrodinger’s equation is then explained, which gives the probability of finding a subatomic-scale particle at a certain position in a quantum well. In addition to the formulation of Schrodinger’s equation, its solution, the concept of a potential well, the characteristics of the wave function and its interpretation and significance, and, finally, the application of Schrodinger’s equation in the structure of an atom form subsequent parts of this chapter. The equation serves as a basis with which to understand band theory. Band theory explains the difference between conductors, insulators and semiconductors. Materials are distinguished according to the differences in their band gaps. Adding impurities or varying temperature changes the band gap in semiconductors, which consequently changes the properties of the semiconductor and its electrical conduction. One more important measure to understand and exploit the properties and behaviour of materials is Fermi–Dirac statistics. It is useful to acquire the probability of electrons at a given energy level at a specific temperature. These concepts can be utilised by physicists and chip makers to make more energy-efficient devices. Hence, this chapter details the fundamentals of quantum physics and how they relate to the electrical properties of nanodevices.
Excitons are bound electron-hole pairs in semiconductors whose interactions influence optical properties and determine their collective behavior and emergent correlated phases. Despite the theoretical and experimental significance of these phenomena, a microscopic theory of exciton-exciton interactions that takes into account the full composite nature of these quasiparticles in systems with an arbitrary single-particle Hamiltonian is lacking. Here, we present a general theory of exciton-exciton interactions that builds upon our previous publication [Physical Review B 113, 155440 (2026)], which applied only to conventional semiconductors with weak band hybridization. By contrast, the theory presented here is valid in virtually any crystalline semiconducting system and can be applied to the study of biexciton formation and correlated excitonic phases in systems where band topology, quantum geometry, and moiré effects play a significant role. In addition to the analytical theory, we also present results in simple systems with flat bands with a nontrivial quantum metric and show that the biexcitonic spectrum differs strongly from that in the case without quantum geometry. Our theory paves the way for accurate quantitative calculations of biexciton spectra and excitonic many-body phases in modern condensed-matter systems.
Quantum theory has formed a cornerstone for modern physics, engineering, and chemistry since the 1920s. It has found significant modern applications in engineering since the development of the semiconductor diode, transistor, and especially the laser in the 1960s. Not until the 1980s did the fabrication and materials growth technology become sufficiently developed to provide the ability to (1) produce quantum well devices (such as quantum well lasers) and (2) engineer the optical and electrical properties of materials (band-gap engineering). One purpose of this chapter is to summarize a small portion of modern quantum theory. The first few sections of this chapter summarize Lagrange and Hamilton’s approach to classical mechanics. These alternate formulations to Newton’s formulation of classical mechanics allow us to use scalar quantities such as kinetic or potential energy to find the equations of motion. These alternate formulations are so powerful that they can be used to deduce Maxwell’s and other continuous field equations. In fact, the quantum mechanical Hamiltonian comes from the classical one by substituting operators for the classical dynamical variables. The chapter discusses the connection between linear algebra and quantum mechanics and reviews the basic theory. The discussion of the harmonic oscillator introduces the ladder operators and vacuum state, and prepares the way for the harmonic oscillator theory of the electromagnetic field encounter in quantum optics. The chapter includes quantum mechanical representation theory along with the time dependent perturbation theory. The density operator plays a central role in emission and absorption theory.
The semiclassical theory of light-matter interactions describes the interaction between a classical electromagnetic field with a quantum mechanical two-level system.We show that the quantum mechanical two-level system can be modeled by a system of two coupled classical harmonic oscillators whose eigenstates are split in frequency according to the coupling strength and play the roles of the two levels of the quantum mechanical two-level system. The effect of the light field on the mechanical system is modeled as a modulation of the spring constants of the individual oscillators. Using this fully classical model, we derive the Bloch equations for a two-level system and discuss the mechanical analogues of Rabi oscillations and coherent control experiments
The quantum world within an atom or molecule that once attracted explorations only by academic physicists now provides fertile sustenance for chemists seeking control of chemical reactions and for engineers developing ever smaller electronic devices or tools for processing information with greater security. Whereas the first pioneers could only discover the most elementary properties – the discrete energy levels that characterize the internal structures of atoms and the radiative transitions that link these structures to our external world – it is now possible to alter that structure at will, albeit briefly. Objective This monograph presents the physical principles that describe such deliberately crafted changes, namely how single atoms or molecules (or other simple quantum systems) are affected by coherent interactions, primarily laser light – a subject that has been regarded first as a part of quantum electronics and then quantum optics but is most generally described as coherent atomic excitation [Sho90]. This physics has relevance to such basic concerns as the detection and quantitative analysis of trace amounts of chemicals, the catalysis or control of chemical reactions, the alignment of molecules, and the processing of quantum information. The physics necessarily involves elementary quantum mechanics, but it has many associations to the classical dynamics that governs macroscopic objects – waves and particles. The mathematics that quantifies the changes is that of differential equations, specifically coupled ordinary differential equations (ODEs), whose parameters incorporate the controls of experimenters and whose solutions, appropriately interpreted, quantify the resulting changes.
The mathematical framework of quantum mechanics is conventionally founded upon a set of abstract axioms governing a Hilbert space. This work investigates whether this formalism can be derived as the effective description of a deeper, deterministic physical reality. We propose a mechanical model wherein a fundamental particle is treated as a 1-dimensional elastic defect (a string-like oscillator) topologically anchored to a background medium. By analyzing the dynamics of this system in the linear regime, we demonstrate that the core tenets of quantum theory emerge as necessary theorems of classical wave mechanicssubject to geometric constraints. Specifically, we show that: (1) the quantization of energy levels is a direct consequence of boundary conditions and resonance; (2) the Hilbert space structure is the natural mathematical arena for describing the superposition of stable vibrational modes; and (3) the momentum and energy operators, along with the Schrödinger equation, arise uniquely from the definition of observables and the conservation of energy. This approach grounds the quantum formalism in the mechanics of a continuous medium, suggesting that quantum behavior is not a break from classical physics, but the natural manifestation of wave dynamics in a confined topology.