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Bi2O2Se is an emerging semiconducting, air-stable layered material (Nat.Nanotechnol. 2017, 12, 530; Nano Lett. 2017, 17, 3021), potentially exceedingMoS2 and phosphorene in electron mobility and rivalling typical Van der Waalsstacked layered materials in the next-generation high-speed and low-powerelectronics. Holding the promise of functional versatility, it is arousingrapidly growing interest from various disciplines, including optoelectronics,thermoelectronics and piezoelectronics. In this work, we comprehensively studythe electrical properties of the native point defects in Bi2O2Se, as anessential step toward understanding the fundamentals of this material. Thedefect landscapes dependent on both Fermi energy and the chemical potentials ofatomic constituents are investigated. Along with the bulk defect analysis, acomplementary inspection of the surface properties, within the simple contextof charge neutrality level model, elucidates the observed n-typecharacteristics of Bi2O2Se based FETs. This work provides important guide toengineer the defects of Bi2O2Se for desired properties, which is key to thesuccessful application of this emerging layered material.

Native point defects of semiconducting layered Bi2O2Se