Investigating structural and optoelectronic properties of Cr-substituted ZnSe semiconductors.

ABSTRACT: The optoelectronic and structural characteristics of the Zn_1-xCr_xSe (0 ≤ x ≤ 1) semiconductor are reported by employing density functional theory (DFT) within the mBJ potential. The findings revealed that the lattice constant decreases with increasing Cr concentration, although the bulk modulus exhibits the opposite trend. ZnSe is a direct bandgap material; however, a change from direct to indirect electronic bandgap has been seen with Cr presence. This transition is caused by structural alterations by Cr and defects forming, which results in novel optical features, including electronic transitions. The electronic bandgap decreases from 2.769 to 0.216 eV, allowing phonons to participate and improving optical absorption. A higher concentration of Cr boosts infrared abs

SUBMITTER: Iqbal MA 

PROVIDER: S-EPMC11226455 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature