Journal
DIAMOND AND RELATED MATERIALS
Volume 99, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.diamond.2019.107526
Keywords
Ultra-thin diamond nanofilms; First-principles calculations; Dopant; Dopant-vacancy complex
Categories
Funding
- Natural Science Foundation of China [11747007, 51672102]
- Jilin Provincial Department of Science and Technology [20170520108JH]
- Foster Program of Youth Research Innovation Team in Beihua University [201705]
- Youth development fund in Beihua University [2017QNJJL01]
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The substitutional and interstitial phosphor (P) and lithium (Li) dopants, as well as complexes involving these dopants and vacancies, in bilayered hydrogenated diamond are studied using first-principles method. The results show that the substitutional P and interstitial Li are stable in doped diamond nanofilms. On the other hand, the interstitial P and substitutional Li are energetically unfavorable. The calculations on electronic properties indicate that substitutional P and interstitial Li are n-type dopants, while a p-type feature appears, when the dopant interacts with the nearest carbon vacancy. Furthermore, the static refractive index of the ultra-thin diamond system is lower than its bulk counterpart. Our results demonstrate that the electronic and optical properties of the ultra-thin diamond films is potentially tailored with appropriately doping, and an exciting prospect of using such ultra-thin diamond layer are desirable as next-generation nanoelectronics.
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