First-Principles Calculations of Shallow Acceptor-Carbon Complexes in 
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: A Potential-Patching Method with a Hybrid-Functional Correction

Kang, Jun; Wang, Lin‐Wang

doi:10.1103/physrevapplied.18.064001

Cited by 2 publications

(1 citation statement)

References 62 publications

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“…[23] , copyright 2014 by the American Physical Society. 半导体带隙修正经过多年发展可以通过多种手段来实现, 例如, 一种简单的方法是通过经验修正赝势进行带隙修正 [57] , 该方法应用于浅能级缺陷计算已取得较好效果 [58,59] . 下文主要介绍早期的剪刀算符修正, LDA+U方法以及目前应用最多的HSE杂化泛函等几种典型的带隙修正方法.…”

Section: 屏蔽缺陷电荷C-sc修正unclassified

A review of first-principles calculation methods for defects in semiconductors

Li,

Zhang,

Cai

et al. 2024

Acta Phys. Sin.

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Doping and defect control in semiconductors are essential prerequisites for their practical applications. First-principles defect calculations based on density functional theory offer crucial theoretical guidance for doping and defect control. This paper introduces the developments in the theoretical methods of first-principles semiconductor defect calculations. We will firstly introduce the method of the defect formation energy calculations, as well as finite-size errors to defect formation energies caused by the supercell method. We then present corresponding image charge correction schemes, which includes the widely used post-hoc corrections (such as Makov-Payne (MP), Lany-Zunger (LZ), Freysoldt-Neugebauer-Van de Walle(FNV) schemes), the recently developed self-consistent potential correction which performs the image charge correction in the self-consistent loop for solving Kohn-Sham equations, and the self-consistent charge correction scheme which does not require an input of macroscopic dielectric constants. Furthermore, we extend our discussions to charged defect calculations in low-dimensional semiconductors, elucidating the issue of charged defect formation energy divergence with increasing vacuum thickness under the jellium model, and introducing our theoretical model which fixes this energy divergence issue by placing the ionized electrons or holes in the realistic host band-edge states instead of the virtual jellium state. Then, we further provide a brief overview on defect calculation correction methods due to the DFT band gap error, including the scissors operator, LDA+U and hybrid functionals. Finally, to describe the defects formation energy calculations under illumination, we present our self-consistent two-Fermi-reservoirs model, which predicts well the defects and carrier concentrations under illumination in the Mg doped GaN system. This work summarizes the recent developments regarding first-principles defect calculations in semiconductors and might offer guidance for defect calculations in semiconductors especially low-dimensional ones, under both equilibrium and non-equilibrium conditions, aiding further advancements in doping and defect control within semiconductors.

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Section: 屏蔽缺陷电荷C-sc修正unclassified

A review of first-principles calculation methods for defects in semiconductors

Li,

Zhang,

Cai

et al. 2024

Acta Phys. Sin.

View full text Add to dashboard Cite

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Perspective: Theory and simulation of highly mismatched semiconductor alloys using the tight-binding method

Broderick,

O’Reilly,

Schulz

2024

Journal of Applied Physics

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The electronic structure of highly mismatched semiconductor alloys is characterized by carrier localization and strongly influenced by the local alloy microstructure. First-principles calculations can deliver valuable quantitative insight, but their associated computational expense limits alloy supercell size and imposes artificial long-range ordering, which can produce misleading results. The empirical tight-binding method (ETBM) provides a transparent approach to investigate large-scale supercells on an atomistic level, to quantitatively predict the electronic structure of semiconductor alloys. Here, we overview key aspects and considerations for establishing ETBMs. Additionally, we discuss and highlight, given that the ETBM matrix elements are described in the language of overlaps between localized atomic orbitals, that ETBMs have proven highly successful in analyzing the impact of localized and resonant impurity states, as well as disorder, on the optoelectronic properties of highly mismatched alloys. The ETBM continues to provide valuable insight for emerging material systems, including two-dimensional materials, perovskites and their heterostructures, and provides a framework to address technologically relevant questions including the importance of short-range disorder for loss mechanisms such as non-radiative Auger–Meitner recombination. Moreover, the ETBM furnishes a quantitative basis for continuum models such as k⋅p or localization landscape theories, allowing to explicitly incorporate disorder effects in nanostructures to underpin predictive device-level analysis.

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First-Principles Calculations of Shallow Acceptor-Carbon Complexes in Si : A Potential-Patching Method with a Hybrid-Functional Correction

Cited by 2 publications

References 62 publications

A review of first-principles calculation methods for defects in semiconductors

A review of first-principles calculation methods for defects in semiconductors

Perspective: Theory and simulation of highly mismatched semiconductor alloys using the tight-binding method

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