First-principles design of efficient p-type doping in rocksalt MgZnO using group-V elements.
- 1Fujian Provincial Key Laboratory of Semiconductor Materials and Applications, CI Center for OSED, College of Physical Science and Technology, Xiamen University Xiamen 361005 P. R. China [email protected].
Abstract
P-type doping in ZnO-based semiconductors is a key challenge limiting their optoelectronic applications. Theoretical research indicated that, compared to hexagonal wurtzite (HW) ZnO, rocksalt (RS) and zinc blende (ZB) ZnO can achieve efficient p-type doping more efficiently, however, they were both metastable in normal conditions. MgZnO (MZO), stable in both HW and RS phases at room temperature, is a potential solution. This study employs first-principles calculations to examine the properties of MZO doped with group V elements. It shows that N doping in HW-MZO is hindered by high defect formation energies, whereas RS-MZO exhibits lower formation energies while maintaining a stable crystal structure. These advantages help to overcome both the doping difficulty in HW-ZnO and the metastability of RS-ZnO, positioning RS-MZO as a promising material for p-type doping in ZnO based semiconductors and improving the efficiency and stability of p-type doping.
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BibTeX
@article{jing2026firstprinciples,
title = {{First-principles design of efficient p-type doping in rocksalt MgZnO using group-V elements.}},
author = {Zehua Jing and Zihan Chen and Hui Feng and Jiawei Hao and Huahan Zhan and Junyong Kang and Kaihang Li},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra06499j},
url = {https://europepmc.org/article/MED/42852045},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - First-principles design of efficient p-type doping in rocksalt MgZnO using group-V elements.
AU - Zehua Jing
AU - Zihan Chen
AU - Hui Feng
AU - Jiawei Hao
AU - Huahan Zhan
AU - Junyong Kang
AU - Kaihang Li
PY - 2026
DA - 2026/10/08
JO - RSC advances
DO - 10.1039/d6ra06499j
UR - https://europepmc.org/article/MED/42852045
AB - P-type doping in ZnO-based semiconductors is a key challenge limiting their optoelectronic applications. Theoretical research indicated that, compared to hexagonal wurtzite (HW) ZnO, rocksalt (RS) and zinc blende (ZB) ZnO can achieve efficient p-type doping more efficiently, however, they were both metastable in normal conditions. MgZnO (MZO), stable in both HW and RS phases at room temperature, is a potential solution. This study employs first-principles calculations to examine the properties of MZO doped with group V elements. It shows that N doping in HW-MZO is hindered by high defect formation energies, whereas RS-MZO exhibits lower formation energies while maintaining a stable crystal structure. These advantages help to overcome both the doping difficulty in HW-ZnO and the metastability of RS-ZnO, positioning RS-MZO as a promising material for p-type doping in ZnO based semiconductors and improving the efficiency and stability of p-type doping.
SN - 2046-2069
ER -