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Lany, S.
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- 2017Perovskite-inspired photovoltaic materials: Toward best practices in materials characterization and calculationscitations
- 2012Cation Off-Stoichiometry Leads to High p-Type Conductivity and Enhanced Transparency in Co2ZnO4 and Co2NiO4 Thin Filmscitations
- 2008Charge Self-Regulation Upon Changing the Oxidation State of Transition Metals in Insulatorscitations
- 2008Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloyscitations
- 2008Intrinsic DX Centers in Ternary Chalcopyrite Semiconductorscitations
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article
Intrinsic DX Centers in Ternary Chalcopyrite Semiconductors
Abstract
In III-V and II-VI semiconductors, certain nominally electron-donating impurities do not release electrons but instead form deep electron-traps known as 'DX centers.' While in these compounds, such traps occur only after the introduction of foreign impurity atoms, we find from first-principles calculations that in ternary I-III-VI{sub 2} chalcopyrites like CuInSe{sub 2} and CuGaSe{sub 2}, DX-like centers can develop without the presence of any extrinsic impurities. These intrinsic DX centers are suggested as a cause of the difficulties to maintain high efficiencies in CuInSe{sub 2}-based thin-film solar-cells when the band gap is increased by addition of Ga.