Ab initio formation energies and time-dependent density functional theory excitation energies for nickel-nitrogen defect
- PDF / 341,691 Bytes
- 6 Pages / 612 x 792 pts (letter) Page_size
- 71 Downloads / 193 Views
Research Letter
Ab initio formation energies and time-dependent density functional theory excitation energies for nickel–nitrogen defect sites in diamond nanoparticles Nicholas W. Gothard, Bob Jones University, 1700 Wade Hampton Blvd, Greenville, SC 296142, USA; NextGen Research, 200 F August Arbor Way, Greenville, SC 29605, USA Douglas S. Dudis and Luke J. Bissell, Air Force Research Laboratory, Materials and Manufacturing Directorate, WPAFB, OH 45433, USA Address all correspondence to Nicholas W. Gothard at [email protected] (Received 13 December 2017; accepted 6 March 2018)
Abstract Diamond stands out in its ability to host hundreds of color centers, the most studied of which may be the nitrogen-vacancy and NE8 centers. The NE8 center, in particular, can generate single photons at an energy of 1.56 eV, but synthesis efforts are low yield and lack precise control of the defect structure and resulting optical properties. Complementing a bottom-up synthesis effort, we develop a rapid-screening computational approach for screening potential color centers in nanodiamond, focusing here on the nickel–nitrogen complexes. Formation and optical absorption energies are characterized with respect to defect stoichiometry and structure.
Introduction Diamond has long been studied due both to its hardness and natural beauty. In regards to the latter, it is well known that certain imperfections give rise to unique colors, and it is this capacity to host a number of color centers that has brought diamond under increased scrutiny of late. In particular, the fields of quantum sensing and quantum information processing (QIP) have recently prompted considerable investigation, and diamond is a viable candidate for both. For QIP, a bright, photostable, room temperature single-photon source (SPS) is desirable.[1] Nitrogen is one of the most common dopants in diamond, being present during various synthesis pathways, and a nitrogen-vacancy (NV) center that is capable of singlephoton emission has been thoroughly studied.[2] NV centers come in two varieties, NV0, with an optical zero phonon line (ZPL) at 2.156 eV,[3] and NV−, which shows a ZPL at 1.945 eV.[4] While the discovery of these NV centers marked a significant advancement for the development of quantum technologies, their use as SPSs is compromised by the existence of a large phonon sideband, which creates challenges for technologic implementation.[5] Another promising series of diamond color centers are formed by the introduction of nickel. Often accompanied by nitrogen doping, this transition metal can form a variety of defect sites, characterized by the degree of nitrogen co-doping, vacancy count, and the relative position of the atoms.[6] Electron paramagnetic resonance measurements show that NE8 is comprised of a nickel atom located interstitially, with four nearest neighbor nitrogen atoms. This NE8 color center
serves as a bright, photostable single-photon emitter at 1.56 eV,[7,8] and it has generated interest for quantum photonics due to its narrowband emissio
Data Loading...
