Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Wei Zhang, Changchun Chai, Qingyang Fan, Minglei Sun, Yanxing Song, Yintang Yang, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

Abstract

Based on first-principles calculations, we propose a novel two-dimensional (2D) germanium carbide, tetrahex-GeC2, and determine its electronic and optical properties. Each Ge atom binds to four C atoms, in contrast to the known 2D hexagonal germanium carbides. Monolayer tetrahex-GeC2 possesses a narrow direct band gap of 0.89 eV, which can be effectively tuned by applying strain and increasing the thickness. Its electron mobility is extraordinarily high (9.5 × 104 cm2/(V s)), about 80 times that of monolayer black phosphorus. The optical absorption coefficient is ∼106 cm-1 in a wide spectral range from near-infrared to near-ultraviolet, comparable to perovskite solar cell materials. We obtain high cohesive energy (5.50 eV/atom), excellent stability, and small electron/hole effective mass (0.19/0.10 m0). Tetrahex-GeC2 turns out to be a very promising semiconductor for nanoelectronic, optoelectronic, and photovoltaic applications.
Original languageEnglish (US)
JournalACS Applied Materials & Interfaces
DOIs
StatePublished - Mar 19 2021

ASJC Scopus subject areas

  • Materials Science(all)

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