Electronic states and modulation doping of hexagonal boron nitride trilayers
Electronic states and modulation doping of hexagonal boron nitride trilayers
复制标题
六方氮化硼三层结构的电子态和调制掺杂
DOI：
10.1103/physrevmaterials.5.094003
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发表时间：
2021
影响因子：
3.4
通讯作者：
Saito Susumu
中科院分区：
文献类型：
--
作者：
Haga Taishi;Matsuura Yuuto;Fujimoto Yoshitaka;Saito Susumu
我们在密度泛函理论的框架下利用第一性原理电子结构计算研究了六方氮化硼层的稳定性以及几何和电子性质。从总能量计算的结果，我们揭示了各种堆叠序列的BN三层的相对稳定性。我们还表明，能带结构以及在价带最大值（VBM）和导带最小值（CBM）的波函数的空间分布强烈依赖于BN三层的堆叠序列。我们进一步研究了碳原子的替代掺杂对-BN三层膜电子性质的影响。在几个堆叠序列的C-掺杂BN三层，我们发现，C-原子掺杂剂可以在空间上与VBM或CBM相关的载流子传输层分离，这表明实现导电沟道的可能性，只有弱干扰的C-原子杂质在BN三层。有趣的是，这些施主态空间上分离的CBM状态被发现变得相当浅。这一使用BN层的“原子级薄调制掺杂”的理论发现可能为设计未来的层状电子器件材料开辟一条重要途径。
We study the stabilities and geometric and electronic properties of hexagonal boron nitridetrilayers by using first-principles electronic-structure calculations within the framework of the density functional theory. From the results of total-energy calculations, we reveal the relative stabilities for various stacking sequences of-BN trilayers. We also show that energy-band structures as well as spatial distributions of wave functions at the valence-band maximum (VBM) and the conduction-band minimum (CBM) strongly depend on the stacking sequences of the-BN trilayers. We further investigate the effects of substitutional doping of a carbon atom on the electronic properties of the-BN trilayers. In several stacking sequences of the C-doped-BN trilayers, we find that the C-atom dopant can be spatially separated from the carrier transport layers associated with the VBM or the CBM, suggesting the possibility of realizing conduction channels only weakly disturbed by the C-atom impurity in-BN trilayers. Interestingly, these donor states spatially separated from the CBM state are found to become rather shallow. This theoretical finding of “atomically thin modulation doping” using the-BN layers may open an important way to design future layered electronic device materials.
影响因子：
19.6
作者：
Bao, W.;Jing, L.;Lau, C. N.
通讯作者：
Lau, C. N.
影响因子：
41.2
作者：
Watanabe, K;Taniguchi, T;Kanda, H
通讯作者：
Kanda, H
影响因子：
1.8
作者：
Taniguchi, T.;Watanabe, K.
通讯作者：
Watanabe, K.