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Influence of alkaline-earth metal elements (Mg, Ca and Sr) on the electronic structure, photoelectric and thermodynamic properties of GaN semiconductors: A first-principles investigation

delete2026-04-29
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PRE
AI
Z
Zhengtang Yang
Q
Qiubo Li *
S
Songyang Lv *
Z
Zhongxin Wang
S
Shouzhi Wang
D
Defu Sun
Z
Zhanguo Qi
Q
Qingbin Liu
Q
Qinjun Xu
J
Jiaoxian Yu
L
Lei Zhang *
DOI：10.1016/j.commatsci.2026.114730delete
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Abstract

Abstract

En 中文
• Mg doping in GaN minimizes distortion and yields shallow states for p-type activation. • Ca and Sr cause severe lattice expansion, deep states, and bandgap narrowing. • Heavier dopants broaden optical absorption and elevate heat capacity.
Keywords:
Mg doping
Ca and Sr doping
electronic structure
photoelectric properties
thermodynamic properties

Journal

Computational Materials Science cover
Computational Materials Science
IF:
3.3
Papers:
1.3W
Citations:
3.6W

Organization

Q
qilu university of technology
Scholars:
1.8K
Papers: 563
Citations: 0
S
shandong university
Scholars:
9.1W
Papers: 6.3W
Citations: 94
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