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Issue 13, 2017
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Influence of defects and dopants on the photovoltaic performance of Bi2S3: first-principles insights

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Abstract

Bi2S3 has attracted extensive attention recently as a light-absorber, sensitizer or electron acceptor material in various solar cells. Using first-principles calculations, we find that the photovoltaic efficiency of Bi2S3 solar cells is limited by its intrinsic point defects, i.e., both S vacancy and S interstitial can have high concentration and produce deep defect levels in the bandgap, leading to non-radiative recombination of electron–hole carriers and reduced minority carrier lifetime. Unexpectedly most of the intrinsic defects in Bi2S3, including even the S interstitial, act as donor defects, explaining the observed n-type conductivity and also causing the high p-type conductivity impossible thermodynamically. Doping in Bi2S3 by a series of extrinsic elements is studied, showing that most of the dopant elements such as Cu, Br and Cl make the material even more n-type and only Pb doping makes it weakly p-type. Based on this, we propose that the surface region of n-type Bi2S3 nanocrystals in p-PbS/n-Bi2S3 nano-heterojunction solar cells may be type-inverted into p-type due to Pb doping, with a buried p–n junction formed in the Bi2S3 nanocrystals, which provides a new explanation to the longer carrier lifetime and higher efficiency [Nat. Photonics, 6, 529 (2012)]. Considering the relatively low conduction band and high n-type conductivity, we predict that Cu, Br and Cl doped Bi2S3 may be an ideal n-type electron acceptor or counter electrode material, while the performance of Bi2S3 as a light-absorber or sensitizer material is intrinsically limited.

Graphical abstract: Influence of defects and dopants on the photovoltaic performance of Bi2S3: first-principles insights

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Publication details

The article was received on 02 Dec 2016, accepted on 23 Feb 2017, published on 23 Feb 2017 and first published online on 23 Feb 2017


Article type: Paper
DOI: 10.1039/C6TA10377D
Citation: J. Mater. Chem. A, 2017,5, 6200-6210
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    Influence of defects and dopants on the photovoltaic performance of Bi2S3: first-principles insights

    D. Han, M. Du, C. Dai, D. Sun and S. Chen, J. Mater. Chem. A, 2017, 5, 6200
    DOI: 10.1039/C6TA10377D

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