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论文类型： 期刊论文

发表时间： 2016-12-01

发表刊物： Journal of Physical Chemistry C

收录刊物： SCIE、EI

卷号： 120

期号： 47

页面范围： 27085-27090

ISSN号： 1932-7447

摘要： Electronic applications require the ability to dope a material with a controllable amount of impurities. However, current understanding of the doping mechanism in colloidal synthesized quantum dots (QDs) is still limited. This is in contrast with bulk semiconductors for which first-principles-based theories have been well established. Using prototype CdSe as an example, here we propose an atomistic theory for the doping of colloidal-synthesized QDs. The key in our theory is the evaluation of atomic chemical potential inside the solution, whose range can deviate considerably from the bulk value due to the presence of solvent. This theory, coupled to first-principles calculations and ab initio molecular dynamics, is able to explain the difference of doping limit in Mn (or Co)-doped CdSe QDs and their bulk counterparts. It also explains the doping behavior of a number of other 3d transition-metal impurities in CdSe QDs in contrast with the solid case.