Dataset Information

Mn-X (X = F, Cl, Br, I) Co-Doped GeSe Monolayers: Stabilities and Electronic, Spintronic and Optical Properties.

ABSTRACT: GeSe monolayer (ML) has recently attracted much interest due to its unique structure and excellent physical properties that can be effectively tuned through single doping of various elements. However, the co-doping effects on GeSe ML are rarely studied. In this study, the structures and physical properties of Mn-X (X = F, Cl, Br, I) co-doped GeSe MLs are investigated by using first-principle calculations. The formation energy and phonon disspersion analyses reveal the stability of Mn-Cl and Mn-Br co-doped GeSe MLs and instability of Mn-F and Mn-I co-doped GeSe MLs. The stable Mn-X (X = Cl, Br) co-doped GeSe MLs exhibit complex bonding structures with respect to Mn-doped GeSe ML. More importantly, Mn-Cl and Mn-Br co-doping can not only tune magnetic properties, but also change the electronic properties of GeSe MLs, which makes Mn-X co-doped GeSe MLs indirect band semiconductors with anisotropic large carrier mobility and asymmetric spin-dependent band structures. Furthermore, Mn-X (X = Cl, Br) co-doped GeSe MLs show weakened in-plane optical absorption and reflection in the visible band. Our results may be useful for electronic, spintronic and optical applications based on Mn-X co-doped GeSe MLs.

SUBMITTER: He W

PROVIDER: S-EPMC10301037 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature

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Publications

Mn-X (X = F, Cl, Br, I) Co-Doped GeSe Monolayers: Stabilities and Electronic, Spintronic and Optical Properties.

He Wenjie W Zhang Xi X Gong Dan D Nie Ya Y Xiang Gang G

Nanomaterials (Basel, Switzerland) 20230615 12

GeSe monolayer (ML) has recently attracted much interest due to its unique structure and excellent physical properties that can be effectively tuned through single doping of various elements. However, the co-doping effects on GeSe ML are rarely studied. In this study, the structures and physical properties of Mn-X (X = F, Cl, Br, I) co-doped GeSe MLs are investigated by using first-principle calculations. The formation energy and phonon disspersion analyses reveal the stability of Mn-Cl and Mn-B ...[more]

PMID: 37368292

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Project description:Researchers are now focusing on inorganic halide-based cubic metal perovskites that are not toxic as they strive to commercialize optoelectronic products and solar cells derived from perovskites. This study explores the properties of new lead-free compounds, specifically GaGeX3 (where X = Cl, Br, and I), by executing first-principles Density Functional Theory (DFT) to analyze their optical, electronic, mechanical, and structural characteristics under pressure. Assessing the reliability of all compounds is done meticulously by applying the criteria of Born stability and calculating the formation energy. As discovered through elastic investigations, these materials showed anisotropic behavior, flexibility, and excellent elastic stability. The electronic band structures, calculated using both HSE06 and GGA-PBE functionals at 0 GPa, reveal fascinating behavior. However, computed band structures with non-zero pressures using GGA-PBE. Here, the conduction band moved to the lower energy when the halide Cl was changed with Br or I. In addition, the application of hydrostatic pressure can lead to tunable band gap properties in all compounds such as from 0.779 eV to 0 eV for GaGeCl3, from 0.462 eV to 0 eV for GaGeBr3 and from 0.330 eV to 0 eV for GaGeI3, resulting transformation from semiconductor to metallic. Understanding the origins of bandgap changes can be illuminated by examining the partial and total density of states (PDOS & TDOS). When subjected to pressure, all the studied compounds showed an impactful increase in absorption coefficients and displayed exceptional optical conductivity in both the visible and UV zones. Yet, GaGeCl3 is a more effective UV absorber because it absorbs light more strongly in the UV area. Moreover, GaGeI3 stands out among the compounds examined due to its impressive visible absorption and optical conductivity, which remain consistent under varying pressure conditions. Besides, GaGeI3 exhibits higher reflectivity when subjected to pressure making them suitable for UV shielding applications. At last, these metal cubic halide perovskites without lead present promising opportunities for advancing optoelectronic technologies. With their tunable properties and favorable optical characteristics, these materials are highly sought after for their potential in solar cells, multi-junctional solar cells, and different optoelectronic functions.

Dataset Information

Mn-X (X = F, Cl, Br, I) Co-Doped GeSe Monolayers: Stabilities and Electronic, Spintronic and Optical Properties.

Publications

Mn-X (X = F, Cl, Br, I) Co-Doped GeSe Monolayers: Stabilities and Electronic, Spintronic and Optical Properties.

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