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Central cell corrections to shallow acceptor states in silicon including noncubic terms

Jianhua Zhu1,2,3,*, Ji Chen2,4,5,†, and Andrew J. Fisher3,‡

  • 1School of Mathematics And Physics, University of Science and Technology Beijing, Xueyuan Road 30, Haidian, Beijing 100083, China
  • 2School of Physics, Peking University, Chengfu Road 209, Haidian, Beijing 100871, China
  • 3UCL Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 4Interdisciplinary Institute of Light-Element Quantum Materials and Research Center for Light-Element Advanced Materials, Peking University, Beijing 100871, China
  • 5Frontiers Science Center for Nano-Optoelectronics, Peking University, Beijing 100871, China

  • *Contact author: ucapjhz@ucl.ac.uk
  • †Contact author: ji.chen@pku.edu.cn
  • ‡Contact author: andrew.fisher@ucl.ac.uk
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Phys. Rev. B 112, 235202 – Published 8 December, 2025

DOI: https://doi.org/10.1103/9k4b-q6v4

Abstract

The diffuse states in acceptor systems mean they are still largely inaccessible to fully ab initio treatments, so the field largely relies on effective-mass theory. However, it has not been clear whether local departures from the cubic symmetry of the bulk semiconductors are important. Here, we present a detailed first-principles study of the central cell corrections for Group III acceptors (B, Al, Ga, and In) in silicon and in particular analyze the noncubic contributions. We simulate an array of nearly isolated acceptors within density functional theory (DFT) and study the resulting band structure of the doped systems. Based on the self-consistent one-electron potentials, we compute central cell corrections for a distorted lattice, where both structures are separately relaxed to the minimum-energy configuration. We find that, although noncubic corrections are substantial close to the acceptor, their influence on the long-range structure of the bound states is minimal because the corrections are localized in a very small range, in contrast with the case of donors in silicon. The corrected states are more localized than the uncorrected ones, so previous estimates of the inter-acceptor distances at which different interactions dominate need to be reduced; our corrections lead to improved agreement with experiment and also allow the different characteristics of different Group III acceptors to be accounted for.

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Phys. Rev. B 112, 235202– Published 8 December, 2025
  • Received 5 March 2025
  • Revised 15 July 2025
  • Accepted 23 July 2025
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