Adsorptions of metal adatoms on graphene-like BC3 and their rich electronic properties: A first-principles study

doi:10.1088/1674-1056/27/9/097311

中国物理B ›› 2018, Vol. 27 ›› Issue (9): 97311-097311.doi: 10.1088/1674-1056/27/9/097311

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Adsorptions of metal adatoms on graphene-like BC₃ and their rich electronic properties: A first-principles study

Pengfei Sui(隋鹏飞), Jiaqi Dai(戴佳琦), Yinchang Zhao(赵银昌), Zhenhong Dai(戴振宏)

1 Department of Physics, Yantai University, Yantai 264005, China;
2 Department of Physics, Renmin University of China, Beijing 100872, China

收稿日期:2018-04-08 修回日期:2018-06-23 出版日期:2018-09-05 发布日期:2018-09-05
通讯作者: Zhenhong Dai E-mail:zhdai@ytu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11774396 and 11704322) and Shandong Natural Science Funds for Doctoral Program, China (Grant No. ZR2017BA017).

Adsorptions of metal adatoms on graphene-like BC₃ and their rich electronic properties: A first-principles study

Pengfei Sui(隋鹏飞)¹, Jiaqi Dai(戴佳琦)², Yinchang Zhao(赵银昌)¹, Zhenhong Dai(戴振宏)¹

1 Department of Physics, Yantai University, Yantai 264005, China;
2 Department of Physics, Renmin University of China, Beijing 100872, China

Received:2018-04-08 Revised:2018-06-23 Online:2018-09-05 Published:2018-09-05
Contact: Zhenhong Dai E-mail:zhdai@ytu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11774396 and 11704322) and Shandong Natural Science Funds for Doctoral Program, China (Grant No. ZR2017BA017).

摘要/Abstract

摘要：

Density functional calculations have been performed to investigate the adsorption of twenty two different kinds of metal adatoms on graphene-like BC₃. In contrast to the graphene adsorbed with adatoms, the BC₃ with adatoms shows many interesting properties. (1) The interaction between the metal adatoms and the BC₃ sheet is remarkably strong. The Li, Na, K, and Ca possess the binding energies larger than the cohesive energies of their corresponding bulk metals. (2) The Li, Na, and K adatoms form approximately ideal ionic bonds with BC₃, while the Be, Mg, and Ca adatoms form ionic bonds with BC₃ with slight hybridization of covalent bonds. The Al, Ga, In, Sn, and all transition metal adatoms form covalent bonds with BC₃. (3) For all the structures studied, there exhibit metal, half-metal, semiconducting, and spin-semiconducting behaviors. Especially, the BC₃ with Co adatom shows a quantum anomalous Hall (QAH) phase with a Chern number of -1 based on local density approximation calculations. (4) For Li, Na, K, Ca, Ga, In, Sn, Ti, V, Cr, Ni, Pd, and Pt, there exists a trend that the adatom species with lower ionization potential have lower work function. Our results indicate the potential applications of functionalization of BC₃ with metal adatoms.

关键词: density functional theory, metal adatoms, graphene-like BC sheet, anomalous Hall conductivity

Abstract:

Key words: density functional theory, metal adatoms, graphene-like BC sheet, anomalous Hall conductivity

中图分类号: (Electronic structure of nanoscale materials and related systems)

73.22.-f

68.43.Bc (Ab initio calculations of adsorbate structure and reactions) 73.20.Hb (Impurity and defect levels; energy states of adsorbed species)

隋鹏飞, 戴佳琦, 赵银昌, 戴振宏. Adsorptions of metal adatoms on graphene-like BC₃ and their rich electronic properties: A first-principles study[J]. 中国物理B, 2018, 27(9): 97311-097311.

Pengfei Sui(隋鹏飞), Jiaqi Dai(戴佳琦), Yinchang Zhao(赵银昌), Zhenhong Dai(戴振宏). Adsorptions of metal adatoms on graphene-like BC₃ and their rich electronic properties: A first-principles study[J]. Chin. Phys. B, 2018, 27(9): 97311-097311.

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Adsorptions of metal adatoms on graphene-like BC₃ and their rich electronic properties: A first-principles study

Adsorptions of metal adatoms on graphene-like BC₃ and their rich electronic properties: A first-principles study

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