Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles

Abstract

Zinc tin nitride (ZnSnN2) is attracting growing interest as a non-toxic and earth-abundant photoabsorber for thin-film photovoltaics. Carrier transport in ZnSnN2 and consequently cell performance are strongly affected by point defects with deep levels acting as carrier recombination centers. In this study, the point defects in ZnSnN2 are revisited by careful first-principles modeling based on recent experimental and theoretical findings. It is shown that ZnSnN2 does not have low-energy defects with deep levels, in contrast to previously reported results. Therefore, ZnSnN2 is more promising as a photoabsorber material than formerly considered.

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References in corpus (5)

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• Generalized gradient approximation for solids and their surfaces
• Electrostatics-based finite-size correction for first-principles point defect calculations
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Cited by in corpus (5)

• Ternary Nitride Materials: Fundamentals and Emerging Device Applications
• Exploring Intrinsic and Extrinsic $p$-type Dopability of Atomically Thin $\beta$-TeO${}_2$ from First Principles
• Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
• Band gap renormalization and indirect optical absorption in MgSiN${}_2$ at finite temperature
• Stability and electronic properties of "4-8"-type ZnSnN${}_2$ thin films free of spontaneous polarization for optoelectronic devices