Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus,The Journal of Physical Chemistry C

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Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-20 00:00:00 , DOI: 10.1021/acs.jpcc.7b08926
Peng-Lai Gong _{1,

2} , Bei Deng ₁ , Liang-Feng Huang ₃ , Liang Hu ₁ , Wei-Chao Wang ₂ , Da-Yong Liu ₄ , Xing-Qiang Shi ₁ , Zhi Zeng _{4,

5} , Liang-Jian Zou _{4,

5}

Affiliation

Very recently, in spite of various efforts in searching for two-dimensional topological Dirac semimetals (2D TDSMs) in phosphorene, there remains a lack of experimentally efficient way to activate such phase transition and the underlying mechanism for the topological phase acquisition is still controversial. Here, from first-principles calculations in combination with a band-sorting technique based on k·p theory, a layer-pressure topological phase diagram is obtained and some of the controversies are clarified. We demonstrate that, compared with tuning by external electric-fields, strain or doping by adsorption, hydrostatic pressure can be an experimentally more feasible way to activate the topological phase transition for 2D TDSM acquisition in phosphorene. More importantly, the resultant TDSM state is a pristine phase possessing a single pair of symmetry-protected Dirac cones right at the Fermi level, in startling contrast to the pressured bulk black phosphorus where only a carrier-mixed Dirac state can be obtained. We corroborate that the Dirac points are robust under external perturbation as long as the glide-plane symmetry preserves. Our findings provide a means to realize 2D pristine TDSM in a more achievable manner, which could be crucial in the realization of controllable TDSM states in phosphorene and related 2D materials.

中文翻译：

二维二维黑磷中的鲁棒和原始拓扑狄拉克半金属相

最近，尽管在寻找磷中的二维拓扑狄拉克半金属（2D TDSM）方面进行了各种努力，但仍缺乏实验有效的方法来激活这种相变，并且拓扑相获取的基本机制仍存在争议。在这里，从第一性原理算起，结合基于k · p的频带分类技术从理论上讲，获得了层压拓扑相图，并澄清了一些争议。我们证明，与通过外部电场进行调整，通过应变进行应变或通过吸附进行掺杂相比，静水压力可以是实验上更可行的激活磷相中二维TDSM采集的拓扑相变的方法。更重要的是，所得到的TDSM状态是一个原始相位具有单对对称保护的狄拉克锥体的权利在费米能级，在惊人对比的加压散装只能获得载流子混合狄拉克态的黑磷。我们证实，只要滑行平面对称性保持不变，狄拉克点在外部扰动下就具有鲁棒性。我们的发现提供了一种以更可实现的方式实现2D原始TDSM的方法，这对于在磷和相关2D材料中实现可控TDSM状态至关重要。

更新日期：2017-09-20

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