title: Tolerance of Intrinsic Defects in PbS Quantum Dots.
abstract: Colloidal quantum dots exhibit various defects and deviations from ideal structures due to kinetic processes, although their band gap frequently remains open and clean. In this Letter, we computationally investigate intrinsic defects in a real-size PbS quantum dot passivated with realistic Cl-ligands. We show that the colloidal intrinsic defects are ionic in nature. Unlike previous computational results, we find that even nonideal, atomically nonstoichiometric quantum dots have a clean band gap without in-gap-states provided that quantum dots satisfy electronic stoichiometry.
authors.affiliation: Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Danylo
authors.initials: D
authors.lastname: Zherebetskyy
authors.affiliation: Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.|Applied Science and Technology Graduate Program, University of California at Berkeley , Berkeley, California 94720, United States.
authors.forename: Yingjie
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Miquel
authors.initials: M
authors.lastname: Salmeron
authors.affiliation: Materials Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.
authors.forename: Lin-Wang
authors.initials: LW
authors.lastname: Wang
mesh_terms: D007854:Lead / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods*; D010684:Philosophy; D045663:Quantum Dots / Q000737:chemistry*; D013440:Sulfides / Q000737:chemistry*
chemical_list: D013440:Sulfides; D007854:Lead
keywords: density functional theory; in-gap states; quantum dot defects; stoichiometry