Isoelectronically doped CdSe/Te nanoalloys as alternative solar cell materials: insight from computational analysis

Abstract

Nanocrystals play an important role in various fields of technology, especially in catalysis, optoelectronics, bio-diagnostics, magnetic sensing, etc. These materials are more demanding as their optoelectronic properties can be fine-tuned by external doping and also by varying the dopant composition. Herein, we take the advantages of SCC-DFTB methods and investigate the effects of substitution of Se by Te atoms on the structure and electronic properties of the CdSe_1−xTe_x nanoalloys of different compositions. It has been observed that, incorporation of bigger Te atoms induces structural strain which has a great impact on the overall electronic structure of the CdSe/Te nanoalloys. The charge distributions in the frontier molecular orbitals clearly indicate spatial separation of the electrons and holes in some nanoalloys which promise their potential applications in optoelectronic devices.