First principles investigation on energetics, structure, and mechanical properties of amorphous carbon films doped with B, N, and Cl.

ABSTRACT: Amorphous carbon (a-C) films have received significant attention due to their reliable structures and superior mechanical, chemical and electronic properties, making them a strong candidate as a hard mask material. We investigated the energetics, structure, and electronic and mechanical properties of the B, N, and Cl doped a-C films based on density functional theory (DFT) calculation. Our DFT calculated results clearly show that introducing B and N atoms into a-C films makes the bulk modulus slightly reduced as a function of the concentration increases. Interestingly, it is noted that introducing Cl atom into a-C films makes the bulk modulus is drastically reduced, which suggests that the films softened by Cl doping would relieve residual stress of the individual layers within the overall

SUBMITTER: Park H 

PROVIDER: S-EPMC6908623 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature