期刊
DIAMOND AND RELATED MATERIALS
卷 126, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.diamond.2022.109049
关键词
Diamond; CVD; GeV; DFT; Ab initio calculations; Phonons
类别
资金
- Russian Science Foundation [19-72-10132]
- Russian Science Foundation [19-72-10132] Funding Source: Russian Science Foundation
The vibrational behavior of the germanium-vacancy (GeV) in diamond has been studied using photoluminescence spectrum and first-principles modeling. Two localized modes associated with the GeV center and neighboring carbon atoms have been identified, corresponding to the observed features in the photoluminescence spectrum.
The vibrational behaviour of the germanium-vacancy (GeV) in diamond is studied through its photoluminescence spectrum and first-principles modelled partial phonon density of states. The former is measured in a region below 600 cm(-1). The latter is calculated for the GeV center in its neutral, charged, and excited state. The photoluminescence spectrum presents a previously unobserved feature at 248 cm(-1) in addition to the wellknown peak at 365 cm(-1). In our calculations, two localized modes, associated with the GeV center and six nearest carbon atoms (GeC6 cluster) are identified. These correspond to one vibration of the Ge ion along with the [111] orientation of the crystal and one perpendicular to this direction. We propose these modes to be assigned to the two features observed in the photoluminescence spectrum. The dependence of the energies of the localized modes on the GeV-center and their manifestation in experimental optical spectra is discussed.
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