Structures and optoelectronic properties of two-dimensional MC6 (M = Ti and Hf) predicted by computational approaches

บทความในวารสาร

ผู้เขียน/บรรณาธิการ

กลุ่มสาขาการวิจัยเชิงกลยุทธ์

รายละเอียดสำหรับงานพิมพ์

รายชื่อผู้แต่ง: Ding Y.-M., Dong H., Zhong H., Xie J., Rujisamphan N., Li Y.

ผู้เผยแพร่: Elsevier

ปีที่เผยแพร่ (ค.ศ.): 2020

Volume number: 25

นอก: 2352-4928

eISSN: 2352-4928

URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090353438&doi=10.1016%2fj.mtcomm.2020.101606&partnerID=40&md5=30cd9ca3cc821ab9b3244afda0f1e2b2

ภาษา: English-Great Britain (EN-GB)

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บทคัดย่อ

The group ⅥB elements have good compatibility with carbon to form two-dimensional carbides. In this work, two kinds of two-dimensional metal carbides (2D-MC6, M = Ti and Hf) were theoretically proposed. Using first-principles calculations, we optimized their structures and checked their dynamical/thermal stabilities. Furthermore, their electronic, mechanical and optical properties were also computationally investigated. Calculations on electronic properties show that the 2D-TiC6 and 2D-HfC6 exhibit direct band gap of 0.82 eV and indirect band gap of 1.20 eV, respectively. Calculations on mechanical properties indicate that 2D-TiC6 and 2D-HfC6 have good elasticity. By applying biaxial strain or external electric field, the electronic band gap of 2D-TiC6 and 2D-HfC6 can be effectively tuned. Due to the moderate direct band gap, the 2D-TiC6 exhibits smaller exciton binding energy (0.58 eV) and larger absorbed photon flux (0.66 mA cm−2) than those of 2D-HfC6. Particularly, the 2D-TiC6 shows potential for short wave infrared detection or emission applications when certain tensile strain is applied. This study provides new insight into the rational design of functional nanomaterials. © 2020 Elsevier Ltd

คำสำคัญ

Absorbance spectrum, Band gap modulation, First-principles calculations, Two-dimensional carbide