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

Abstract

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.

Authors:

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]

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+ Show Author Affiliations

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

Publication Date:

Mon Jun 15 00:00:00 EDT 2015

Research Org.:

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

Sponsoring Org.:

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

OSTI Identifier:

1387134

Grant/Contract Number:  

SC0001057; SC0001479; NA0002006

Resource Type:

Accepted Manuscript

Journal Name:

Nanoscale

Additional Journal Information:

Journal Volume: 7; Journal 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; Journal ID: ISSN 2040-3364

Publisher:

Royal Society of Chemistry

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; catalysis (heterogeneous); solar (photovoltaic); phonons; thermoelectric; energy storage (including batteries and capacitors); hydrogen and fuel cells; superconductivity; charge transport; mesostructured materials; materials and chemistry by design; synthesis (novel materials)