Exploring Exemplary Optoelectronic and Charge Transport Properties of KCuX(X=Se,Te).

ABSTRACT: We report the electronic structure, optical and charge transport properties of the unexplored ternary Zintl phases KCuX(X=Se,Te) from the first principles calculations employing the full-potential linearized augmented plane-wave (FLAPW) method with the Tran Blaha modified Becke-Johnson (TBmBJ) potential. It is demonstrated that the materials are direct band gap (1.13, 1.38 eV) semiconductors with covalent bonding between Cu and (Se/Te). The calculated low effective mass and high carrier mobility (over 10⁵ cm²/V.s) accentuate that KCuX have good carrier transport and the materials may have possible applications in solar cell absorbers and nanoelectronic devices. Absorption spectra indicates that the ternary crystals are UV-A light absorbers and could be useful in photo

SUBMITTER: Parveen A 

PROVIDER: S-EPMC6117315 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature