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Role of native point defects and Hg impurities in the electronic properties of Bi4I4

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Cassemiro, Gustavo H. ; Hinostroza, C. David ; de Faria, Leandro Rodrigues ; Mayoh, Daniel A. ; Liu, Jie ; Aguiar, Maria C. O. ; Lees, Martin R. ; Balakrishnan, Geetha ; Jimenez, J. Larrea ; Machado, Antonio Jefferson da Silva ; Martelli, Valentina ; Brito, Walber H.
Total Authors: 12
Document type: Journal article
Source: PHYSICAL REVIEW B; v. 110, n. 22, p. 9-pg., 2024-12-27.
Abstract

We studied the effects of point defects and Hg impurities in the electronic properties of bismuth iodide (Bi4I4). Our transport measurements after annealing at different temperatures show that the resistivity of Bi4I4 depends on its thermal history, suggesting that the formation of native defects and impurities can shape the temperature dependence of electrical resistivity. Our density functional theory calculations indicate that the bismuth and iodine antisites and the bismuth vacancies are the dominant native point defects. We find that bismuth antisites introduce resonant states in the band edges, while iodine antisites and bismuth vacancies lead to a n-type and a p-type doping of Bi4I4, respectively. The Hg impurities are likely to be found at Bi substitutional sites, giving rise to the p-type doping of Bi4I4. Overall, our findings indicate that the presence of native point defects and impurities can significantly modify the electronic properties, and, thus, impact the resistivity profile of Bi4I4 due to modifications in the amount and type of carriers, and the associated defect (impurity) scattering. Our results suggest possible routes for pursuing fine-tuning of the electronic properties of quasi-one-dimensional quantum materials. (AU)

FAPESP's process: 18/08845-3 - An investigation into topological and exotic quantum states under extreme conditions (InvestInTopQuantEx)
Grantee:Julio Antonio Larrea Jimenez
Support Opportunities: Research Grants - Young Investigators Grants
FAPESP's process: 18/19420-3 - Thermoelectricity and heat transport in topological materials
Grantee:Valentina Martelli
Support Opportunities: Research Grants - Young Investigators Grants
FAPESP's process: 22/00992-2 - Investigation of the transport properties of the quasi-one-dimensional Bi4I4
Grantee:Cristhian David Hinostroza Vargas Machuca
Support Opportunities: Scholarships in Brazil - Master
FAPESP's process: 23/11836-4 - Single crystal growth of the quasi-one-dimensional Bi4I4 and of the giant Rashba semiconductor BiTeI
Grantee:Cristhian David Hinostroza Vargas Machuca
Support Opportunities: Scholarships abroad - Research Internship - Master's degree