Native point defects of semiconducting layered Bi2O2Se

TL;DR

This study investigates native point defects in Bi2O2Se, a promising layered semiconductor, to understand its electrical properties and guide defect engineering for improved electronic applications.

Contribution

It provides a comprehensive analysis of defect landscapes and surface properties of Bi2O2Se, advancing understanding of its n-type behavior and defect control strategies.

Findings

Defect landscapes depend on Fermi energy and chemical potentials.

Surface analysis explains the n-type characteristics of Bi2O2Se FETs.

Guides for defect engineering in Bi2O2Se are established.

Abstract

Bi2O2Se is an emerging semiconducting, air-stable layered material (Nat. Nanotechnol. 2017, 12, 530; Nano Lett. 2017, 17, 3021), potentially exceeding MoS2 and phosphorene in electron mobility and rivalling typical Van der Waals stacked layered materials in the next-generation high-speed and low-power electronics. Holding the promise of functional versatility, it is arousing rapidly growing interest from various disciplines, including optoelectronics, thermoelectronics and piezoelectronics. In this work, we comprehensively study the electrical properties of the native point defects in Bi2O2Se, as an essential step toward understanding the fundamentals of this material. The defect landscapes dependent on both Fermi energy and the chemical potentials of atomic constituents are investigated. Along with the bulk defect analysis, a complementary inspection of the surface properties, within the simple context of charge neutrality level model, elucidates the observed n-type characteristics of Bi2O2Se based FETs. This work provides important guide to engineer the defects of Bi2O2Se for desired properties, which is key to the successful application of this emerging layered material.