Prediction of Monolayer C2B6 with Ultra-High Carrier Mobility

doi:10.16553/j.cnki.issn1000-985x.2024.0280

Abstract

Abstract: Two-dimensional materials have excellent electronic and optical properties， indicating their absolute advantage in the application of nanodevices. In this work， a novel two-dimensional material with a wrinkled structure （monolayer C₂B₆） was proposed， and its dynamic and thermal stability were calculated through first-principles simulations. It is interesting that monolayer C₂B₆ exhibits semiconductor behavior， while HSE06 calculation shows its ultra narrow bandgap of approximately 0.671 eV. The holes in monolayer C₂B₆ exhibit an ultra-high mobility of approximately 6 342 cm²·V^-1·s^-1 in the transport direction， which is greater than that of traditional transition metal disulfide materials. More importantly， the significant anisotropy of electron and hole mobility can separate photogenerated charges， indicating that monolayer C₂B₆ is an excellent photocatalyst. Then， new characteristics of light absorption were obtained， and anisotropic photocurrent also implies that monolayer C₂B₆ can be used as a potential optoelectronic device. Our research results provide theoretical guidance for the design and application of two-dimensional materials.

Key words: two-dimensional material; first-principles calculation; C₂B₆; mobility; optoelectronics

CLC Number:

O471.5

REN Longjun, CAI Shihu, WANG Fuyuan, JIANG Ping. Prediction of Monolayer C₂B₆ with Ultra-High Carrier Mobility[J]. Journal of Synthetic Crystals, 2025, 54(5): 850-856.

Figures/Tables 6

Fig.1 Structure and thermal stability of monolayer C2B6. Atomic structure at -2 V voltage （a） and the simulated STM configuration （b）； energy and temperature of monolayer C2B6 in AIMD calculation with 10 ps at 300 K （c） and 600 K （d）， the blue and black spheres represent B and C atoms， respectively

Fig.2 Phonon spectrum of monolayer C2B6 and vibration modes obtained from perturbation density functional calculations. （a） Phonon spectrum；（b） atomic vibration modes of the first 9 orders

Fig.3 Band structure and density of states of the monolayer C2B6. Band structure calculated by PBE （a）， projected band structure calculated by HSE06 （b）， and density of states （c）

Fig.4 Energy and band edge position of monolayer C2B6 under external strain： the difference in energy （a） and band edge position （b） in the x and y directions

Table 1 Calculated effective mass （m*）， deformation constant （D）， elastic modulus （C）， and carrier （electron and hole） mobility （μ） of monolayer C2B6 along the x and y directions

Direction	Type of carrier	m^*	D/eV	C/（N·m^-1）	μ/（cm²·V^-1·s^-1）
x	Electron	1.221	-1.919	183	360
x	Hole	1.743	-2.714	183	241
y	Electron	2.121	2.771	377	205
y	Hole	0.406	1.574	377	6 342

Fig.5 Monolayer C2B6 photodetector model （a） and photocurrent calculated along the x （b） and y （c） directions

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Prediction of Monolayer C₂B₆ with Ultra-High Carrier Mobility

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