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Accurate Ab Initio Method for Charged Defect Scattering

Rongjing Guo, Kwangrae Kim, Zhongcan Xiao, and Yuanyue Liu*

  • *Contact author: Yuanyue.liu@austin.utexas.edu
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Phys. Rev. Lett. 135, 126302 – Published 18 September, 2025

DOI: https://doi.org/10.1103/42pc-t2bx

Abstract

Charged defect scattering of electrons plays a critical role in determining a wide range of material properties. However, there is a lack of an accurate method to calculate the scattering, as all the existing methods require assuming a specific distribution for unscreened (i.e., bare) excess charge carried by the defect, which limits their accuracy. Here we develop a first-principles method to determine the bare charge distribution, which thus enables accurate calculations of the scattering. Using this method, we accurately calculate the electron mobility of 2D MoS2 under the scattering of charged sulfur vacancies and compare with that of charge-neutral oxygen substitutes of sulfur. Interestingly, we find that the charged defect-limited mobility exhibits a strong temperature dependence at low temperature and carrier concentration, in contrast to the neutral defect and the conventional belief that the defect-limited mobility is less sensitive to the temperature. This behavior arises from the free carrier screening of the long-range scattering potential of the charged defect. Our work offers new insights into the transport mechanism, and opens access to accurate calculation, understanding, and prediction of charged defect scattering and a broad range of associated properties.

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Phys. Rev. Lett. 135, 126302– Published 18 September, 2025
  • Received 16 January 2025
  • Accepted 25 August 2025
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