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Substitutional transition metal (TM) point defects have recently been controllably introduced in two-dimensional (2D) transition metal dichalcogenides. We identify quantum defect candidates through a first-principles materials discovery…

Materials Science · Physics 2025-10-13 Jingda Zhang , Su Ying Quek

Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are…

Solid-state point defects are attracting increasing attention in the field of quantum information science, because their localized states can act as a spin-photon interface in devices that store and transfer quantum information, which have…

Quantum defects are atomic defects in materials that provide resources to construct quantum information devices such as single-photon emitters (SPEs) and spin qubits. Recently, two-dimensional (2D) materials gained prominence as a host of…

Computational Physics · Physics 2024-10-03 Hosung Seo , Viktor Ivády , Yuan Ping

Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect in silicon is especially appealing in view of its favorable…

Materials Science · Physics 2024-05-09 Yihuang Xiong , Jiongzhi Zheng , Shay McBride , Xueyue Zhang , Sinéad M. Griffin , Geoffroy Hautier

Drawing on their atomically thin structure, two-dimensional (2D) materials present a groundbreaking avenue for the precision fabrication and systematic manipulation of quantum defects. Through a method grounded in site-symmetry principles,…

Materials Science · Physics 2024-05-22 Jeng-Yuan Tsai , Weiyi Gong , Qimin Yan

Color centers in host semiconductors are prime candidates for spin-photon interfaces that would enable numerous quantum applications. The discovery of an optimal spin-photon interface in silicon would move quantum information technologies…

Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in…

Materials Science · Physics 2022-08-23 Cheng-Wei Lee , Meenakshi Singh , Adele Tamboli , Vladan Stevanović

Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications.…

Mesoscale and Nanoscale Physics · Physics 2022-03-02 Jeng-Yuan Tsai , Jinbo Pan , Hsin Lin , Arun Bansil , Qimin Yan

The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT).…

The nature of the atomic defects on the hydrogen passivated Si (100) surface is analyzed using deep learning and scanning tunneling microscopy (STM). A robust deep learning framework capable of identifying atomic species, defects, in the…

Materials Science · Physics 2020-02-19 Maxim Ziatdinov , Udi Fuchs , James H. G. Owen , John N. Randall , Sergei V. Kalinin

Quantum information science (QIS), encompassing technologies such as quantum computing, sensing, and communication, relies on the development and manipulation of quantum bits (qubits). Recently, two-dimensional (2D) materials --…

Applied Physics · Physics 2025-04-02 Cailian Yu , Zhihua Zheng , Menghao Gao , Zhenjiang Zhao , Xiaolong Yao

Transition metal (TM) defects in silicon carbide (SiC) are a promising platform in quantum technology, especially because some TM defects emit in the telecom band. We develop a theory for the interaction of an active electron in the…

Mesoscale and Nanoscale Physics · Physics 2021-08-09 Benedikt Tissot , Guido Burkard

Structural defects in 2D materials offer an effective way to engineer new material functionalities beyond conventional doping in semiconductors. Specifically, deep in-gap defect states of chalcogen vacancies have been associated with…

Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems. Here we introduce the Quantum Point Defect (QPOD) database…

Materials Science · Physics 2021-10-06 Fabian Bertoldo , Sajid Ali , Simone Manti , Kristian S. Thygesen

We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both intrinsic…

Materials Science · Physics 2023-06-07 A. Sajid , F. Nilsson , S. Manti , F. Bertoldo , J. J. Mortensen , K. S. Thygesen

We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…

Atomic Physics · Physics 2019-10-01 Phelan Yu , Lawrence W. Cheuk , Ivan Kozyryev , John M. Doyle

By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…

Mesoscale and Nanoscale Physics · Physics 2022-12-12 Vei Wang , Gang Tang , Ren-Tao Wang , Ya-Chao Liu , Hiroshi Mizuseki , Yoshiyuki Kawazoe , Jun Nara , Wen-Tong Geng

Point defects in semiconductors offer a promising platform for advancing quantum technologies due to their localized energy states and controllable spin properties. Prior research has focused on a limited set of defects within materials…

Materials Science · Physics 2025-08-14 Oscar Groppfeldt , Joel Davidsson , Rickard Armiento

Ab-initio calculations for the electronic and optical properties of single-layer (SL) tungsten disulfide (WS$_2$) in the presence of substitutional Erbium defects (Er$_{\rm W}$) are presented, where the W atom is replaced by an Er atom.…

Mesoscale and Nanoscale Physics · Physics 2021-09-29 M. A. Khan , Michael N. Leuenberger
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