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Energy Materials

Dong et al. Energy Mater. 2026, 6, 600026 DOI:10.20517/energymater.2025.216

Heterojunction interface cation substitution to
enhance the performance of antimony selenide
thin-film solar cells

Xu Dong , Wenyun Deng , Yimin Zhi , Bangzhi Shen , Sheng Li , Cheng Tang , Meilin Lu , Sai Jiang ,
4
2,*
2,#
2,#
2
1,#
2,*
2
Jianhua Qiu , LvZhou Li , Huafei Guo 1,2,* , Ningyi Yuan , Jianning Ding 1,*
3
2
1
Keywords:
Antimony selenide,
lanthanide element
neodymium, ionic antisite
diffusion, heterojunction
interface, density functional
theory
Citation: Dong, X.;
Deng, W.; Zhi, Y.; Shen, B.;
Li, S.; Tang, C.; Lu, M.;
Jiang, S.; Qiu, J.; Li, L.; Guo, H.;
Yuan, N.; Ding, J.
Heterojunction interface
cation substitution to
enhance the performance of
antimony selenide thin-film
solar cells. Energy Mater.
2026, 6, 600026. Abstract
https://dx.doi.org/10.20517
/energymater.2025.216 Antimony selenide (Sb 2 Se 3 ) has attracted growing interest as a promising thin-film
photovoltaic absorber owing to its favorable optoelectronic properties and intrinsic
Received: 16 Dec 2025 chemical stability. However, device efficiency remains limited by several intrinsic
First Decision: 12 Jan
2026 challenges, including quasi-one-dimensional (Q1D) structural constraints that cause
Revised: 17 Jan 2026 ineffective lattice doping, suboptimal crystallinity, high defect density, and unfavorable
Accepted: 10 Feb 2026 band alignment at the cadmium sulfide (CdS)/Sb 2 Se 3 heterojunction. Here, we propose a
Published: 20 Mar 2026
lanthanide doping strategy based on ionic antisite diffusion- using neodymium (Nd ) to
3+
Academic Editor: simultaneously engineer bulk crystal growth and interface energetics. By introducing
Sining Yun neodymium chloride (NdCl 3 ) onto the CdS surface and exploiting reverse gradient
Copy Editor: diffusion, Nd ions are effectively incorporated into Sb 2 Se 3 without inducing significant
3+
Fangling Lan
Production Editor: lattice distortion. Meanwhile, the CdS surface is passivated and its roughness reduced,
Fangling Lan facilitating the deposition of high-quality films. This strategy promotes preferential [hk1]
orientation, enhances crystallinity, enlarges grain size, and suppresses deep-level defects.

1 Institute of Technology for Carbon Neutralization, School of Physical Science and Technology, Yangzhou University, Yangzhou 225127,
Jiangsu, China.
2 Wang Zheng School of Microelectronics, Changzhou University, Changzhou 213164, Jiangsu, China.
3 School of Materials Science and Engineering, Changzhou University, Changzhou 213164, Jiangsu, China.
4 Technology Development Department, Avicas Generic Technology Co., Ltd, Yangzhou, 225006, Jiangsu, China.
# Authors contributed equally.
*Correspondence to: Dr. Meilin Lu, Wang Zheng School of Microelectronics, Changzhou University, Changzhou 213164, Jiangsu, China.
E-mail: lml@cczu.edu.cn; Dr. Sai Jiang, Wang Zheng School of Microelectronics, Changzhou University, Changzhou 213164, Jiangsu, China.
E-mail: saijiang@cczu.edu.cn; Dr. Huafei Guo, Institute of Technology for Carbon Neutralization, School of Physical Science and

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