Controlling defects and secondary phases of CZTS by surfactant potassium

Yiou Zhang, Kinfai Tse, Xudong Xiao, and Junyi Zhu
Phys. Rev. Materials 1, 045403 – Published 27 September 2017

Abstract

Cu2ZnSnS4 (CZTS) is a promising photovoltaic absorber material with earth-abundant and nontoxic elements. However, the detrimental native defects and secondary phases of CZTS will largely reduce the energy-conversion efficiencies. To understand the origin of these problems during the growth of CZTS, we investigated the kinetic processes on CZTS (1¯1¯2¯) surface, using first-principles calculations. A surface Zn atom was found to occupy the Cu site near the surface easily due to a low reaction barrier, which may lead to a high ZnCu concentration and a Zn-rich secondary phase. These n-type defects may create deep electron traps near the interface and become detrimental to device performance. To reduce the population of ZnCu and the Zn-rich secondary phase, we propose to use K as a surfactant to alter surface kinetic processes. Improvements on crystal quality and device performance based on this surfactant are consistent with early experimental observations.

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  • Received 9 July 2017

DOI:https://doi.org/10.1103/PhysRevMaterials.1.045403

©2017 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
  1. Physical Systems
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Yiou Zhang, Kinfai Tse, Xudong Xiao, and Junyi Zhu*

  • Department of Physics, The Chinese University of Hong Kong, Hong Kong SAR 999077, China

  • *jyzhu@phy.cuhk.edu.hk

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Issue

Vol. 1, Iss. 4 — September 2017

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