The impact of strain on the GeV-color center in diamond

Abstract: Color centers in diamond, such as the GeV center, are promising candidates for quantum-based applications. Here, we investigate the impact of strain on the zero-phonon line (ZPL) position of GeV$^0$. Both hydrostatic and linear strain are modeled using density functional theory for GeV$^0$ concentrations of $1.61$ \% down to $0.10$ \%. We present qualitative and quantitative differences between the two strain types: for hydrostatic tensile and compressive strain, red-and blue-shifted ZPL positions are expected, respectively, with a linear relation between the ZPL shift and the experienced stress. By calculating the ZPL shift for varying GeV$^0$ concentrations, a shift of $0.15$ nm/GPa ($0.38$ meV/GPa) is obtained at experimentally relevant concentrations using a hybrid functional. In contrast, only red-shifted ZPL are found for tensile and compressive linear strain along the $\langle100\rangle$ direction. The calculated ZPL shift exceeds that of hydrostatic strain by at least one order of magnitude, with a significant difference between tensile and compressive strains: $3.2$ and $4.8$ nm/GPa ($8.1$ and $11.7$ meV/GPa), respectively. In addition, a peak broadening is expected due to the lifted degeneracy of the GeV$^0$ $e_g$ state, calculated to be about $6$ meV/GPa. These calculated results are placed in perspective with experimental observations, showing values of ZPL shifts and splittings of comparable magnitude.