A. Zunger

Publications913
h-index111
Citations59,285
Highly Influential Citations740
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Self-interaction correction to density-functional approximations for many-electron systems
exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron…
Cylindrically shaped zinc-blende semiconductor quantum dots do not have cylindrical symmetry: Atomistic symmetry, atomic relaxation, and piezoelectric effects
Self-assembled quantum dots are often modeled by continuum models seffective mass or k ·pd that assume the symmetry of the dot to be that of its overall geometric shape. Lens-shaped or conical dots…
Intrinsic n-type versus p-type doping asymmetry and the defect physics of ZnO
ZnO typifies a class of materials that can be doped via native defects in only one way: either n type or p type. We explain this asymmetry in ZnO via a study of its intrinsic defect physics,…
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Contemporary theories of defects and impurities in semiconductors rely to a large extent on supercell calculations within density-functional theory using the approximate local-density approximation…
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
Using first-principles electronic structure calculations we identify the anion vacancies in II-VI and chalcopyrite Cu-III-VI2 semiconductors as a class of intrinsic defects that can exhibit…
Origins of coexistence of conductivity and transparency in SnO(2).
TLDR
It is found, via first-principles calculations, that the tin interstitial and oxygen vacancy have surprisingly low formation energies and strong mutual attraction, explaining the natural nonstoichiometry of this system.
Band offsets and optical bowings of chalcopyrites and Zn‐based II‐VI alloys
Using first‐principles band‐structure theory we have systematically calculated the (i) alloy bowing coefficients, (ii) alloy mixing enthalpies, and (iii) interfacial valence‐ and conduction‐band…
Light- and bias-induced metastabilities in Cu(In,Ga)Se2 based solar cells caused by the (VSe-VCu) vacancy complex
We investigate theoretically light- and bias-induced metastabilities in Cu(In,Ga)Se2 (CIGS) based solar cells, suggesting the Se–Cu divacancy complex (VSe-VCu) as the source of this hitherto puzzling…
Defect physics of the CuInSe 2 chalcopyrite semiconductor
We studied the defect physics in ${\mathrm{CuInSe}}_{2},$ a prototype chalcopyrite semiconductor. We showed that (i) it takes much less energy to form a Cu vacancy in ${\mathrm{CuInSe}}_{2}$ than to…
Effects of Ga addition to CuInSe2 on its electronic, structural, and defect properties
Using a first-principles band structure method we have theoretically studied the effects of Ga additions on the electronic and structural properties of CuInSe2. We find that (i) with increasing xGa,…
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