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Rokas Silkinis

Publications and source records attributed to Rokas Silkinis.

4 recordsLinked to original sources

Impact of strain on electron-phonon coupling of quantum emitters

Defects in semiconductors acting as optically active spin qubits are intriguing objects of fundamental study and future technological developments. These defect-based color centers are of particular interest for detection and response to physical variations such as pressure and strain, or conversely -- as we demonstrate the possibility of herein -- pressure and strain can be utilized to manipulate quantum emitter properties. To investigate how strain can alter the fundamental electron-phonon interaction of quantum defects, we employ the negatively charged silicon vacancy ($\mathrm{V_{Si}^{-}}$) in 4H-SiC as a use-case and study its vibrational structure under applied tensile and compressive uniaxial strain using first-principles calculations. We show that the strain variations of the emission spectrum can be explained by differing responses of bulk-like and quasi-localized vibrational modes. Importantly, the $\mathrm{V_{Si}^{-}}$ defect exhibits a strain-induced enhancement of the Debye-Waller factor under uniaxial tensile strain applied along the $a$-axis of 4H-SiC, thereby improving its performance as a quantum emitter. The strain-dependent changes in the phonon sideband enable distinguishing between compressive and tensile strain, opening up the possibility of magnetic-field-free strain detection using only spin-conserving transitions of solid-state quantum emitters.

cond-mat.mtrl-sci

Theory of the divacancy in 4H-SiC: Impact of Jahn-Teller effect on optical properties

Understanding the optical properties of color centers in silicon carbide is essential for their use in quantum technologies, such as single-photon emission and spin-based qubits. In this work, first-principles calculations were employed using the r2SCAN density functional to investigate the electronic and vibrational properties of neutral divacancy configurations in 4H-SiC. Our approach addresses the dynamical Jahn-Teller effect in the excited states of axial divacancies. By explicitly solving the multimode dynamical Jahn-Teller problem, we compute emission and absorption lineshapes for axial divacancy configurations, providing insights into the complex interplay between electronic and vibrational degrees of freedom. The results show strong alignment with experimental data, underscoring the predictive power of the methodologies. Our calculations predict spontaneous symmetry breaking due to the pseudo Jahn-Teller effect in the excited state of the $kh$ divacancy, accompanied by the lowest electron-phonon coupling among the four configurations and distinct polarizability. These unique properties facilitate its selective excitation, setting it apart from other divacancy configurations, and highlight its potential utility in quantum technology applications. These findings underscore the critical role of electron-phonon interactions and optical properties in spin defects with pronounced Jahn-Teller effects, offering valuable insights for the design and integration of quantum emitters for quantum technologies.

cond-mat.mtrl-sci

Optical lineshapes of the C-center in silicon from ab initio calculations: Interplay of localized modes and bulk phonons

In this work, we present a first-principles density functional theory (DFT) computational investigation of the luminescence and absorption lineshapes associated with the neutral carbon-oxygen interstitial pair (CiOi) defect in silicon. We obtain the lineshapes of the defect in the dilute limit using a computational methodology that constructs dynamical matrices of supercells containing tens of thousands of atoms, utilizing systems directly accessible through DFT. Both perturbed bulk phonons and localized vibrations contribute to the phonon sideband. We achieve excellent agreement with experimental luminescence data. Our findings further reinforce the attribution of the well-known C-line in silicon to the neutral CiOi complex.

cond-mat.mtrl-sci

Optical lineshapes for orbital singlet to doublet transitions in a dynamical Jahn-Teller system: the NiV$^{-}$ center in diamond

We apply density functional theory to investigate interactions between electronic and vibrational states in crystal defects with multi-mode dynamical Jahn-Teller (JT) systems. Our focus is on transitions between orbital singlet and degenerate orbital doublet characterized by $E \otimes (e \oplus e \oplus \cdots)$ JT coupling, which frequently occurs in crystal defects that are investigated for applications in quantum information science. We utilize a recently developed methodology to model the photoluminescence (PL) spectrum of the negatively charged split nickel-vacancy center (NiV$^{-}$) in diamond, where JT-active modes significantly influence electron-phonon interactions. Our results validate the effectiveness of the methodology in accurately reproducing the observed 1.4 eV PL lineshape. The strong agreement between our theoretical predictions and experimental observations reinforces the identification of the 1.4 eV PL center with the NiV$^{-}$ complex. This study highlights the critical role of JT-active modes in affecting optical lineshapes and demonstrates the power of advanced techniques for modeling optical properties in complex systems with multiple JT-active frequencies.

cond-mat.mtrl-sci