Solar energy paper index
No band gap, no problem: Defects in InAs using a band-avoiding occupation-constrained density functional theory
One-line summary
A solar energy research paper on No band gap, no problem: Defects in InAs using a band-avoiding occupation-constrained density functional theory.
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Chinese explanation / 中文解读
中文解读待补充：本站会优先为光伏效率、钙钛矿太阳能电池、储能技术、太阳能热利用、BIPV、并网技术等高价值论文补充中文说明。
Original abstract
Density functional theory (DFT) underestimates the experimental band gap---the infamous band gap problem. As the band gap defines the energy scale of defect levels, this complicates computation of charge transition energies for atomic defects. In the extreme case of narrow-gap semiconductors, the DFT band gap collapses to zero, seemingly precluding quantitative predictions of defect levels. We present a band-avoiding occupation-constrained DFT (ba-occ-DFT) approach that prevents spurious occupation of band-edge states and enables reliable total energy calculations of atomic defects. Application to indium arsenide (InAs) shows that ba-occ-DFT circumvents the band gap problem, separates band-edge errors from defect level calculations, and enables rigorous defect level predictions in a narrow-gap semiconductor despite a zero DFT band gap.
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