Modeling of Transition Metal Color Centers in Diamond

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Modeling of Transition Metal Color Centers in Diamond Nicholas W. Gothard, Douglas S. Dudis and Luke J. Bissell MRS Advances / Volume 1 / Issue 16 / January 2016, pp 1113 - 1117 DOI: 10.1557/adv.2016.114, Published online: 09 February 2016

Link to this article: http://journals.cambridge.org/abstract_S2059852116001146 How to cite this article: Nicholas W. Gothard, Douglas S. Dudis and Luke J. Bissell (2016). Modeling of Transition Metal Color Centers in Diamond. MRS Advances, 1, pp 1113-1117 doi:10.1557/adv.2016.114 Request Permissions : Click here

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MRS Advances © 2016 Materials Research Society DOI: 10.1557/adv.2016.114

Modeling of Transition Metal Color Centers in Diamond Nicholas W. Gothard1, Douglas S. Dudis2, and Luke J. Bissell2 1

University of Dayton Research Institute, 300 College Park Dr., Dayton, OH 45469, U.S.A.

2

Air Force Research Laboratory, WPAFB, OH, 45433, U.S.A.

ABSTRACT Diamond stands out among single-photon sources due to an intrinsically large band gap, photo-stable emission, room-temperature operation, short excited state lifetimes, and the ability to host hundreds of different color centers. Currently, most of these centers are active in the optical spectrum, but a single-photon source in the infrared would represent a significant advancement. In pursuit of this end, a number of different transition metal atoms have been studied as dopants in the diamond lattice via the GAMESS (General Atomic Molecular and Electronic Structure System) cluster calculation package. The importance of cluster size and electron correlation effects is considered, and excitation energies have been calculated via timedependent density functional theory. INTRODUCTION Single photon emitters with characteristics such as wide bandgap, short excited state lifetime, and photostable emission are of increasing importance to the field of quantum information processing. The development of a suitable emitter in the infrared is especially desirable as it would allow for integration into existing telecommunication networks. Material systems which potentially satisfy these requirements include color centers in semiconductors such as silicon carbide and diamond. While color centers that emit in the telecom band have not yet been identified, diamond in particular is capable of hosting hundreds of color centers. Perhaps the most studied of these is the nitrogen vacancy (NV) center, which can exist in a neutral (NV0) or charged state (NV-) [1]. Other diamond color centers of interest for single photon emission include the transition metals Co and Ni, the latter of which emits in the near-infrared [2-4]. It has been suggested that the Ni center in diamond can assume a number of different defect geometries, many of which involve nitrogen, especially following high pressure high temperature (HPHT) annealing [5]. Perhaps