Electrodeposition and ab Initio Studies of Metastable Orthorhombic Bi2Se3: A Novel Semiconductor with Bandgap for Photovoltaic Applications

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• 作者：Milton A. Tumelero ; Luana C. Benetti ; Eduardo Isoppo ; Ricardo Faccio ; Giovanni Zangari ; Andre A. Pasa
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：June 9, 2016
• 年：2016
• 卷：120
• 期：22
• 页码：11797-11806
• 全文大小：812K
• 年卷期：0
• ISSN：1932-7455

文摘

A metastable phase of Bi₂Se₃ with orthorhombic structure has been obtained by potentiostatic electrodeposition onto Si(100) substrate. The ideal stoichiometry and single orthorhombic phase could be obtained only within a restricted potential window, where mutual underpotential co-deposition is assumed to occur. Optical and electrical characterization indicates a bandgap of 1.25 eV, close to the maximum efficiency in the Shockley–Queisser limit, and n-type semiconducting behavior with moderate electrical resistivity. Theoretical calculations using density functional theory were used to support the structural and optical results. Due to the favorable set of properties with respect to isomorphic compounds such as Bi₂S₃, Sb₂S₃, and Sb₂Se₃, this material could lead to efficient and low-cost new thin film-based photovoltaic devices.