Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of floating gap states
Atomic and electronic structures of nitrogen vacancies in silicon nitride: Emergence of floating gap states
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氮化硅中氮空位的原子和电子结构：浮隙态的出现
DOI：
10.1103/physrevb.106.155201
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发表时间：
2022
影响因子：
3.7
通讯作者：
Oshiyama Atsushi
中科院分区：
文献类型：
--
作者：
Nanataki Fugo;Shiraishi Kenji;Iwata Jun-ichi;Matsushita Yu-ichiro;Oshiyama Atsushi
本文采用密度泛函方法，在交换相关能的杂化近似下，对N空位（）的原子和电子结构进行了研究。我们发现，由Si悬空键诱导的差距态显示出自旋分裂和Jahn-Teller分裂之间有趣的相互作用，取决于它们的电荷。更令人惊讶的是，我们发现，一个特殊的电子状态分布在内部空间的主机SiN隐藏在导带和转换到一个本地化的浮动状态的基本能隙中，由于存在。这一理论发现表明，从到的电荷态是多电荷的：从到的电荷态在差距中的费米能级位置是稳定的，而态和在导带底附近的费米能级是亚稳定的。提出了在SiN中实现多级存储功能的可能性.
We report the density functional calculations with the hybrid approximation to the exchange-correlation energy that clarify the atomic and electronic structures of the N vacancy () in. We find that the gap states induced by the Si dangling bonds aroundshow interesting interplay between the spin splitting and the Jahn-Teller splitting depending on their charges. More surprisingly, we find that a peculiar electron state distributed in the internal space of the host SiN is hidden in the conduction bands and converted to a localized floating state in the fundamental energy gap due to the presence of. This theoretical finding indicatesbeing multiply charged fromto: The charge states fromtoare stable at respective Fermi-level positions in the gap, whereas the statesandare metastable for the Fermi level near the conduction band bottom. A possibility of multilevel memory function ofin SiN is suggested.
影响因子：
64.8
作者：
IIJIMA, S
通讯作者：
IIJIMA, S
影响因子：
1.6
作者：
Freysoldt, Christoph;Neugebauer, Joerg;Van de Walle, Chris G.
通讯作者：
Van de Walle, Chris G.