TY - JOUR

T1 - Raman peak shift and broadening in crystalline nanoparticles with lattice impurities

AU - Koniakhin, S. V.

AU - Utesov, O. I.

AU - Yashenkin, A. G.

PY - 2024/6/1

Y1 - 2024/6/1

N2 - The effect of point-like lattice impurities on nanoparticle Raman spectra is studied using both numerical and analytical methods. Particular cases of replacement atoms of various masses, vacancies, and disorder in interatomic bonds are considered. It is shown that the disorder leads not only to the broadening of optical phonon lines but also to the shift of the corresponding Raman peak. The latter can be either positive (i.e., blueshift) or negative (redshift) depending on the type of impurities. Thus there is an additional contribution to the well-known redshift that occurs due to the size-quantization (confinement) effect. Considering nanometer-sized diamond particles as a representative example, we show that the broadening and the shift are, as a rule, of the same order of magnitude. The results are discussed in the framework of the self-consistent T-matrix approach. It is argued that both effects should be considered for accurate treatment of experimental Raman spectra. Simple recipes to do so are formulated for several important cases including NV centers in nanodiamonds.

AB - The effect of point-like lattice impurities on nanoparticle Raman spectra is studied using both numerical and analytical methods. Particular cases of replacement atoms of various masses, vacancies, and disorder in interatomic bonds are considered. It is shown that the disorder leads not only to the broadening of optical phonon lines but also to the shift of the corresponding Raman peak. The latter can be either positive (i.e., blueshift) or negative (redshift) depending on the type of impurities. Thus there is an additional contribution to the well-known redshift that occurs due to the size-quantization (confinement) effect. Considering nanometer-sized diamond particles as a representative example, we show that the broadening and the shift are, as a rule, of the same order of magnitude. The results are discussed in the framework of the self-consistent T-matrix approach. It is argued that both effects should be considered for accurate treatment of experimental Raman spectra. Simple recipes to do so are formulated for several important cases including NV centers in nanodiamonds.

KW - Broadening

KW - Disorder

KW - Nanodiamonds

KW - Optical phonons

KW - Raman peak shift

KW - Raman spectroscopy

UR - https://www.mendeley.com/catalogue/59563560-b84c-3548-b192-b098e46f1301/

U2 - 10.1016/j.diamond.2024.111182

DO - 10.1016/j.diamond.2024.111182

M3 - Article

VL - 146

JO - Diamond and Related Materials

JF - Diamond and Related Materials

SN - 0925-9635

IS - 2

M1 - 111182

ER -