Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

Zhang, Miao; Gao, Guoying; Kutana, Alex; Wang, Yanchao; Zou, Xiaolong; Tse, John S.; Yakobson, Boris I.; Li, Hongdong; Liu, Hanyu; Ma, Yanming

doi:10.1039/c5nr03344f

Title: Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

Journal Article · Mon Jun 15 00:00:00 EDT 2015 · Nanoscale

DOI:https://doi.org/10.1039/c5nr03344f· OSTI ID:1387134

Zhang, Miao ^[1]; Gao, Guoying ^[2]; Kutana, Alex ^[2]; Wang, Yanchao ^[3]; Zou, Xiaolong ^[2]; Tse, John S. ^[4]; Yakobson, Boris I. ^[2]; Li, Hongdong ^[3]; Liu, Hanyu ^[5]; Ma, Yanming ^[3]

Jilin Univ., Changchun (China); Beihua Univ., Jilin (China)
Rice Univ., Houston, TX (United States)
Jilin Univ., Changchun (China)
Jilin Univ., Changchun (China); Univ. of Saskatchewan, Saskatoon, SK (Canada)
Univ. of Saskatchewan, Saskatoon, SK (Canada); Carnegie Inst. of Washington, Washington, DC (United States)

The search for new candidate semiconductors with direct band gaps of ~1.4 eV has attracted significant attention, especially among the two-dimensional (2D) materials, which have become potential candidates for next-generation optoelectronics. In this work, we systematically studied 2D B_x/2N_x/2C_1–x (0 < x < 1) compounds in particular focus on the four stoichiometric B_x/2N_x/2C_1–x (x = 2/3, 1/2, 2/5 and 1/3) using a recently developed global optimization method (CALYPSO) in conjunction with density functional theory. Furthermore, we examine more stoichiometries by the cluster expansion technique based on a hexagonal lattice. The results reveal that all monolayer B_x/2N_x/2C_1–x stoichiometries adopt a planar honeycomb character and are dynamically stable. Remarkably, electronic structural calculations show that most of B_x/2N_x/2C_1–x phases possess direct band gaps within the optical range, thereby they can potentially be used in high-efficiency conversion of solar energy to electric power, as well as in p–n junction photovoltaic modules. The present results also show that the band gaps of B_x/2N_x/2C_1–x can be widely tuned within the optical range by changing the concentration of carbon, thus allowing the fast development of band gap engineered materials in optoelectronics. These new findings may enable new approaches to the design of microelectronic devices.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0001057; SC0001479; NA0002006

OSTI ID:: 1387134

Journal Information:: Nanoscale, Vol. 7, Issue 28; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 67 works

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Title: Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

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