Work

EXPLORING THE STRUCTURAL AND ELECTRONIC CHARACTERISTICS OF AMORPHOUS Ge – Te - In MATERIAL THROUGH AB INITIO METHODS

Year: 2024

Type: article

Abstract: This study employs density functional theory (DFT) and molecular dynamics to meticulously investigate the structural and electronic properties of ternary chalcogenide compounds, specifically (GeTe4 ) 1-x Inx, and (GeTe5 )1-x Inx across a range of compositions ( x = 0, 5, 10, 15, 20 at %). Utilizing the local density approximation within the framework of first-principles calculations, we comprehensively analyze the pair correlation function, static structural factor, electronic density of states, and electronic band gap energy. Our results reveal a notable decrease in the energy band gap of Germanium-Tellurium with the incorporation of Indium atoms. The structural changes observed in the Ge-Te matrix with Indium doping, as evidenced by the changes in the pair correlation function and static structure factor, are consistent with and supportive of the observed decrease in the band gap energy. This phenomenon is primarilyattributed to the significant contribution of Indium atoms to the conduction band edge, offering new insights into the material’s electronic behaviour.

Source: Journal of Chemical Technology and Metallurgy

DOI: 10.59957/jctm.v59.i5.2024.13

Authors: Andi Zaidan, Vladislava Ivanova, Plamen Petkov, Pavlina Bancheva-Koleva

Institutions: Universitas Airlangga, University of Chemical Technology and Metallurgy

Language: English

Topic: Phase-change materials and chalcogenides

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

Funder: European Commission

Award: G7575274431