Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS2

被引：65

作者：

Sun, Ruoshi ^{[1
]}

Chan, M. K. Y. ^{[1
,2
]}

Kang, Shin Young ^{[1
]}

Ceder, G. ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 03期

基金：

美国国家科学基金会;

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; FILMS; SULFURIZATION; IMPURITIES; DEFECTS; GROWTH;

D O I：

10.1103/PhysRevB.84.035212

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The stoichiometry and ubiquitous observation of p-type conductivity of synthetic pyrite FeS2 thin films are investigated via first-principles computations of native (vacancies, interstitials, antisites) and extrinsic (O-S, O-i) point defects. Native defects have high formation energies and are predicted to occur in low concentrations within the Fe- and S-rich limits, showing that pyrite should be intrinsically stoichiometric. Under sufficiently oxidizing conditions, O-S becomes the most dominant defect type and induces p-type conductivity. At the experimental oxygen impurity concentration, the hole concentration is predicted to be O(10(19)) cm(-3), in agreement with Hall measurements reported in the literature. Therefore, we attribute the unintentional p-type conductivity of pyrite to oxygen impurities and propose that improvements in device performance may be achieved under more reducing conditions.

引用

页数：7

共 35 条

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