Electronic Properties of Monoclinic and Tetragonal Phases of Copper Germanium Sulphude (Cu2ges3)

Nwogu; A. Q.; Omehe N. N

doi:10.56201/ijccp.v10.no6.2024.pg40.50

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Electronic Properties of Monoclinic and Tetragonal Phases of Copper Germanium Sulphude (Cu2ges3)

Nwogu, A. Q., Omehe N. N

Abstract

Cu?GeS? is a chalcopyrite-like structured material that can crystalize in different structural phases. Each phase exhibits distinct electronic properties due to variations in atomic arrangement and bonding characteristics. In this study, we investigated the electronic properties of the monoclinic and tetragonal phases of Cu?GeS? using first-principles calculations based on density functional theory (DFT+U). Precisely, the ALBINIT software was used to generate and analyse data. The outcome of this theoretical study showed that the monoclinic phase exhibit an indirect band gap and a calculated bandgap value of 1.2ev. Critical analyses of the electronic band structures showed that the monoclinic phase of Cu?GeS? is a semiconductor while that of the tetragonal phase presented with metallic features as there was no bandgap due to the overlapping of the valence and conduction bands. Diligent examination of the total and partial density of states revealed that the valence band of the monoclinic phase is primarily composed of Cu-3d states, Ge-4p states with a significant contribution from S-3p states while the conduction band is dominated by Ge-4p and Ge-4s states. For the tetragonal phase, the TDOS and PDOS showed that the valence band is dominated by Cu-3d and contributions from the three Ge orbitals and the two S orbitals. The conduction band minimum in the tetragonal phase is also dominated by Ge-4s states with significant contribution from the Ge-4d, 3p states, as well as the S-3s and 3p states. Our findings suggest that the electronic properties of Cu2GeS3 can be tuned by controlling the crystalline phase, making it a promising candidate for future optoelectronic devices.

Keywords

- Copper germanium sulphideAlbinitelectronic band structuredensity of states

References

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Electronic Properties of Monoclinic and Tetragonal Phases of Copper Germanium Sulphude (Cu2ges3)

Abstract

Keywords

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