BaCd2P2 exhibits photoconductive properties and defect tolerance comparable to GaAs despite low-purity synthesis, supported by lifetime measurements and first-principles defect calculations.
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Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
Silicon doping in AlN produces DX-center self-compensation that caps free electron concentrations independent of dopant level, with less severe effects in AlGaN alloys or c-BN.
Nitrogen-vacancy defect complexes in β-Ga₂O₃ form deep trapping centers that limit carrier transport and promote semi-insulating properties.
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
A literature review of ML techniques for point defect energetics in non-metals that identifies dataset quality as the dominant performance factor and flags charged-defect calculations as the key remaining challenge.
citing papers explorer
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BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics
BaCd2P2 exhibits photoconductive properties and defect tolerance comparable to GaAs despite low-purity synthesis, supported by lifetime measurements and first-principles defect calculations.
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Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
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Self-compensation by silicon $DX$ centers in ultrawide-bandgap nitrides
Silicon doping in AlN produces DX-center self-compensation that caps free electron concentrations independent of dopant level, with less severe effects in AlGaN alloys or c-BN.
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Vacancy-Enhanced $N-N$ Bonding and Deep Level Complex Defect Formation in $\beta-Ga_2O_3$
Nitrogen-vacancy defect complexes in β-Ga₂O₃ form deep trapping centers that limit carrier transport and promote semi-insulating properties.
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From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
First-principles modeling shows BVB defects create intermediate bands for solar cells and PV defects enable high room-temperature conductivity via impurity bands in diamond diodes without harming mobility or thermal conductivity.
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Machine Learning Approaches to Point Defects in Non-Metallic Materials: A Review of Methods
A literature review of ML techniques for point defect energetics in non-metals that identifies dataset quality as the dominant performance factor and flags charged-defect calculations as the key remaining challenge.