First-principles and angle-resolved photoemission study of lithium doped metallic black phosphorous
First-principles and angle-resolved photoemission study of lithium doped metallic black phosphorous
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DOI：
10.1088/2053-1583/3/2/025031
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发表时间：
2016-06
期刊：
影响因子：
5.5
通讯作者：
A. Sanna;A. V. Fedorov;N. Verbitskiy;J. Fink;C. Krellner;L. Petaccia;A. Chikina;D. Usachov;A. Grüneis;G. Profeta
中科院分区：
文献类型：
--
作者：
A. Sanna;A. V. Fedorov;N. Verbitskiy;J. Fink;C. Krellner;L. Petaccia;A. Chikina;D. Usachov;A. Grüneis;G. Profeta
第一性原理计算表明，通过Li掺杂填充未占据的反键pz态，磷烯金属化。金属相中的电子-声子耦合足够强，最终导致超导相在Tc = 17 K的LiP 8化学计量。使用角分辨光电子能谱，我们证实，黑磷的表面可以化学官能化使用锂原子捐赠其2s电子的导带。理论和实验相结合的研究表明，超导体-金属的转变表明一种可行的方法来诱导磷烯和少层黑磷超导相。
First principles calculations demonstrate the metallization of phosphorene by means of Li doping filling the unoccupied antibonding pz states. The electron–phonon coupling in the metallic phase is strong enough to eventually lead to a superconducting phase at Tc = 17 K for LiP8 stoichiometry. Using angle-resolved photoemission spectroscopy we confirm that the surface of black phosphorus can be chemically functionalized using Li atoms which donate their 2s electron to the conduction band. The combined theoretical and experimental study demonstrates the semiconductor-metal transition indicating a feasible way to induce a superconducting phase in phosphorene and few-layer black phosphorus.