journal article·2023-09-07

Ab Initio Molecular Dynamics Simulation Study on Phosphorus/Boron Co-Doped Si Nanocrystals/SiO2 Core/Shell Structures

Junnan Han, Dongke Li, Jiaming Chen, Teng Sun, Yuhao Wang, Xiaodong Pi, Wei Li, Ling Xu, Jun Xu, Kunji Chen

The Journal of Physical Chemistry C· Volume 127· Issue 35
Publisher page

Abstract

Co-doping in Si nanocrystals (Si NCs) is an intriguing research topic as the co-doping mechanism at the nanoscale is considerably more complex than the bulk Si. In this study, we utilized ab initio molecular dynamics simulations to investigate the impact of phosphorus (P) and boron (B) co-doping on the properties of Si NCs in the SiO 2 matrix. Our findings demonstrate that P and B impurities exhibit a tendency to aggregate within sub-interfaces and interfacial regions. Furthermore, introducing B impurities during the co-doping process facilitates bonding between P and B near the interface to form P–B pairs. The results of ionic conductivity derived from the diffusion coefficient indicate that with increasing B concentration, the conductance activation energy first decreases before increasing, implying that the introduction of B impurity leads to greater bonding of P impurity to Si or B atoms. Vibrational simulations and bonding configurations on the structure reveal that P–B pair formation weakens the intensity of the vibrational density peak due to the P–B co-doping process, thereby stabilizing the structure.
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Research context

OpenAlex topics: Silicon Nanostructures and Photoluminescence · Semiconductor materials and devices · Advanced ceramic materials synthesis

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

National Laboratory of Solid State Microstructures, School of Electronic Science and Engineering, Collaborative Innovation Center of Advanced Microstructures, Jiangsu Provincial Key Laboratory of Advanced Photonic and Electronic Materials, Nanjing University, Nanjing 210093, China

Zhejiang Provincial Key Laboratory of Power Semiconductor Materials and Devices, ZJU-Hangzhou Global Scientific and Technological Innovation Center, School of Materials Science and Engineering, Zhejiang University, Hangzhou 311200, China

State Key Laboratory of Silicon Materials & School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China

Institute of Advanced Semiconductors, Hangzhou Innovation Center, Zhejiang University, Hangzhou 310027, China

Funding

National Key Research and Development Program of China · Natural Science Foundation of Jiangsu Province · National Natural Science Foundation of China

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