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First-principles study of bandgap tuning in Ge $_{1 - x}$ $_{1 - x}$ Pb $_{x}$ $_{x}$ Se

Himanshu Lohani

Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005, India

https://doi.org/10.1142/S0217979218500765Cited by:0 (Source: Crossref)

Abstract

Narrow bandgap and its tuning are important aspects of materials for their technological applications. In this context group IV–VI semiconductors are one of the interesting candidates. In this paper, we explore the possibility of bandgap tuning in one of the family member of this family GeSe by using isoelectronic Pb doping. Our study is first-principles based electronic structure calculations of Ge $_{1 - x}$ $_{1 - x}$ Pb $_{x}$ $_{x}$ Se. This study reveals that the Ge-p and Se-p states are strongly hybridized in GeSe and shows a gap in the DOS at E_f in GeSe. This gap reduces systematically with simultaneous enhancement of the states in the near E_f region as a function of Pb doping. This leads tuning of the indirect bandgap in GeSe via Pb doping. The results of the indirect bandgap decrement are consistent with the experimental findings. We propose a mechanism where the electrostatic effect of dopant Pb cation could be responsible for these changes in the electronic structure of GeSe.

Keywords:

PACS: 71.20.-b, 71.20.Nr

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