Modeling the impact of strain on color centers in diamond: a first principles study of the GeV-center

Abstract

Color centers in diamond have always carried the human interest, though the reason has changed over time. Today, this interest is founded in high-tech applications such as quantum information technology and nano-sensing.[1] Although a plethora of color centers has experimentally been detected, only few have been fully and decisively structurally characterised.[2-5] With regard to the high-tech applications mentioned above, the NV-center is probably the most widely studied and best characterized color center in theoretical diamond research, since its creation in experiments is very well controlled these days. Despite its popularity, it is also know not to be the most suitable candidate for these applications due to the presence of a very strong phonon sideband which reduces the relative intensity of the zero-phonon-line (ZPL). Group-IV color centers in contrast are know to show a better Debye-Waller factor, making them much more suitable for future applications. In this work, we present a quantum mechanical study of the GeV-color center in diamond. We investigate the impact of strain and defect concentration on the ZPL as these will help to elucidate the experimental observation of these ZPL in nanocrystalline diamond films.