4.3 Article

Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride

Cesar Jara et al.

Summary: In this study, the researchers investigated the formation of carbon clusters in h-BN and their photoluminescence spectra using density functional theory calculations. They found that certain conformations of carbon clusters, as well as the proximity of small C clusters, can replicate the spectral features observed in experiments.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Physics, Applied

Measurement and analysis of photoluminescence in GaN

Michael A. Reshchikov

Summary: Photoluminescence (PL) spectroscopy is an important tool for studying semiconductor properties and identifying point defects. Gallium nitride (GaN) is a remarkable semiconductor material used in LEDs and laser devices. This tutorial covers PL experiments, near-band-edge emission characteristics, and quantitative analysis methods for defects in GaN.

JOURNAL OF APPLIED PHYSICS (2021)

Article Chemistry, Physical

Quantum Embedding Theory for Strongly Correlated States in Materials

He Ma et al.

Summary: Quantum embedding theories provide a promising approach to investigate strongly correlated electronic states by considering screened Coulomb interactions and effective Hamiltonians, avoiding the need for the random phase approximation or evaluating virtual electronic orbitals. This allows for a detailed derivation of the theory and generalization to active spaces composed of non-eigenstate orbitals, as demonstrated in the study of spin defects in semiconductors.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Physics, Applied

Microwave-Assisted Spectroscopy of Vacancy-Related Spin Centers in Hexagonal SiC

Z. Shang et al.

Summary: The optical and vibrational properties of silicon vacancies in 6H-SiC and divacancies in 4H- and 6H-SiC were investigated using spin-resonant microwave-assisted spectroscopy. Contributions from each type of defect were isolated, local vibrational modes were investigated, and the Debye-Waller factor was obtained, demonstrating the suitability of microwave-assisted spectroscopy for studying a variety of spin defects.

PHYSICAL REVIEW APPLIED (2021)

Article Materials Science, Multidisciplinary

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride

Christopher Linderalv et al.

Summary: Through first-principles calculations and the generating function method, the coupling of specific defects to vibrational degrees of freedom has been systematically elucidated, serving as a guide for identifying optically active defects in h-BN. This detailed theoretical study provides important guidance for photonic-based quantum technologies in h-BN.

PHYSICAL REVIEW B (2021)

Article Chemistry, Multidisciplinary

Machine learning dielectric screening for the simulation of excited state properties of molecules and materials

Sijia S. Dong et al.

Summary: This study introduces a machine learning-based method for evaluating dielectric screening models to improve the efficiency of finite temperature spectra calculations, resulting in gains of one to two orders of magnitude for systems with 50 to 500 atoms. The derived models of dielectric screening can be used not only in solving the BSE, but also in developing functionals for TDDFT calculations of homogeneous and heterogeneous systems, providing a strategy to accelerate first principles simulations of excited-state properties.

CHEMICAL SCIENCE (2021)

Review Nanoscience & Nanotechnology

Quantum guidelines for solid-state spin defects

Gary Wolfowicz et al.

Summary: Defects with associated electron and nuclear spins in solid-state materials have a long history relevant to quantum information science, rapidly expanding to various applications and requiring in-depth understanding of their properties, host materials, and engineering opportunities.

NATURE REVIEWS MATERIALS (2021)

Article Physics, Applied

Developing silicon carbide for quantum spintronics

Nguyen T. Son et al.

APPLIED PHYSICS LETTERS (2020)

Article Chemistry, Physical

Quantum ESPRESSO toward the exascale

Paolo Giannozzi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Nanoscience & Nanotechnology

Low-Temperature Electron-Phonon Interaction of Quantum Emitters in Hexagonal Boron Nitride

Gabriele Grosso et al.

ACS PHOTONICS (2020)

Article Chemistry, Physical

Quantum simulations of materials on near-term quantum computers

He Ma et al.

NPJ COMPUTATIONAL MATERIALS (2020)

Article Physics, Condensed Matter

Luminescence line shapes of band to deep centre and donor-acceptor transitions in AlN

Ivan A. Aleksandrov et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2020)

Review Physics, Applied

Material platforms for defect qubits and single-photon emitters

Gang Zhang et al.

APPLIED PHYSICS REVIEWS (2020)

Article Chemistry, Physical

Stone-Wales defects in hexagonal boron nitride as ultraviolet emitters

Hanen Hamdi et al.

NPJ COMPUTATIONAL MATERIALS (2020)

Article Materials Science, Multidisciplinary

Group-III quantum defects in diamond are stable spin-1 color centers

Isaac Harris et al.

PHYSICAL REVIEW B (2020)

Article Chemistry, Physical

First-principles studies of strongly correlated states in defect spin qubits in diamond

He Ma et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Materials Science, Multidisciplinary

Theoretical study of quantum emitters in two-dimensional silicon carbide monolayers

Q. Hassanzada et al.

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Local vibrational modes of Si vacancy spin qubits in SiC

Z. Shang et al.

PHYSICAL REVIEW B (2020)

Article Materials Science, Multidisciplinary

Electronic structure and magneto-optical properties of silicon-nitrogen-vacancy complexes in diamond

Marcin Roland Zemla et al.

PHYSICAL REVIEW B (2020)

Article Physics, Multidisciplinary

Finite-Field Approach to Solving the Bethe-Salpeter Equation

Ngoc Linh Nguyen et al.

PHYSICAL REVIEW LETTERS (2019)

Article Physics, Applied

All-Optical Cryogenic Thermometry Based on Nitrogen-Vacancy Centers in Nanodiamonds

M. Fukami et al.

PHYSICAL REVIEW APPLIED (2019)

Article Physics, Applied

Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride

M. Mackoit-Sinkeviciene et al.

APPLIED PHYSICS LETTERS (2019)

Article Materials Science, Multidisciplinary

Luminescence landscapes of nitrogen-vacancy centers in diamond: quasi-localized vibrational resonances and selective coupling

Zhicheng Su et al.

JOURNAL OF MATERIALS CHEMISTRY C (2019)

Review Nanoscience & Nanotechnology

Ab initio theory of the nitrogen-vacancy center in diamond

Adam Gali

NANOPHOTONICS (2019)

Review Materials Science, Multidisciplinary

First-Principles Calculations of Point Defects for Quantum Technologies

Cyrus E. Dreyer et al.

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 48 (2018)

Article Physics, Multidisciplinary

Ab Initio Magneto-Optical Spectrum of Group-IV Vacancy Color Centers in Diamond

Gergo Thiering et al.

PHYSICAL REVIEW X (2018)

Review Optics

Quantum technologies with optically interfaced solid-state spins

David D. Awschalom et al.

NATURE PHOTONICS (2018)

Article Materials Science, Multidisciplinary

Electronic structures and spectroscopic signatures of silicon-vacancy containing nanodiamonds

Alessio Petrone et al.

PHYSICAL REVIEW B (2018)

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

Article Chemistry, Multidisciplinary

First-principles investigation of quantum emission from hBN defects

Sherif Abdulkader Tawfik et al.

NANOSCALE (2017)

Article Multidisciplinary Sciences

Optical charge state control of spin defects in 4H-SiC

Gary Wolfowicz et al.

NATURE COMMUNICATIONS (2017)

Article Physics, Multidisciplinary

Isolated Spin Qubits in SiC with a High-Fidelity Infrared Spin-to-Photon Interface

David J. Christle et al.

PHYSICAL REVIEW X (2017)

Article Materials Science, Multidisciplinary

Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Hosung Seo et al.

PHYSICAL REVIEW MATERIALS (2017)

Article Materials Science, Multidisciplinary

Ab initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect

Gergo Thiering et al.

PHYSICAL REVIEW B (2017)

Article Physics, Applied

Tutorial: Defects in semiconductors-Combining experiment and theory

Audrius Alkauskas et al.

JOURNAL OF APPLIED PHYSICS (2016)

Article Engineering, Electrical & Electronic

Control of Spin Defects in Wide-Bandgap Semiconductors for Quantum Technologies

F. Joseph Heremans et al.

PROCEEDINGS OF THE IEEE (2016)

Article Materials Science, Multidisciplinary

Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies

Alessio Petrone et al.

PHYSICAL REVIEW B (2016)

Article Materials Science, Multidisciplinary

Microscopic modeling of the effect of phonons on the optical properties of solid-state emitters

Ariel Norambuena et al.

PHYSICAL REVIEW B (2016)

Article Computer Science, Interdisciplinary Applications

Optimization algorithm for the generation of ONCV pseudopotentials

Martin Schlipf et al.

COMPUTER PHYSICS COMMUNICATIONS (2015)

Article Chemistry, Physical

Large Scale GW Calculations

Marco Govoni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Materials Science, Multidisciplinary

Complexes of silicon, vacancy, and hydrogen in diamond: A density functional study

Gergo Thiering et al.

PHYSICAL REVIEW B (2015)

Article Materials Science, Multidisciplinary

Defects as qubits in 3C- and 4H-SiC

L. Gordon et al.

PHYSICAL REVIEW B (2015)

Article Nanoscience & Nanotechnology

First principles phonon calculations in materials science

Atsushi Togo et al.

SCRIPTA MATERIALIA (2015)

Review Chemistry, Physical

Nitrogen-Vacancy Centers in Diamond: Nanoscale Sensors for Physics and Biology

Romana Schirhagl et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 65 (2014)

Article Physics, Multidisciplinary

First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres

Audrius Alkauskas et al.

NEW JOURNAL OF PHYSICS (2014)

Article Materials Science, Multidisciplinary

Self-consistent hybrid functional for condensed systems

Jonathan H. Skone et al.

PHYSICAL REVIEW B (2014)

Article Materials Science, Multidisciplinary

Optimized norm-conserving Vanderbilt pseudopotentials

D. R. Hamann

PHYSICAL REVIEW B (2013)

Review Physics, Multidisciplinary

The nitrogen-vacancy colour centre in diamond

Marcus W. Doherty et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2013)

Article Physics, Condensed Matter

Time-dependent density functional study on the excitation spectrum of point defects in semiconductors

Adam Gali

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)

Article Physics, Multidisciplinary

Dynamic Jahn-Teller Effect in the NV- Center in Diamond

Tesfaye A. Abtew et al.

PHYSICAL REVIEW LETTERS (2011)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Physics, Multidisciplinary

Observation of the Dynamic Jahn-Teller Effect in the Excited States of Nitrogen-Vacancy Centers in Diamond

Kai-Mei C. Fu et al.

PHYSICAL REVIEW LETTERS (2009)

Correction Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)

Jochen Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)