  In this work, we investigate the thermal and electrical properties of
oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes using first-principles
calculations. Hf2CO2 is found to exhibit a thermal conductivity better than
MoS2 and phosphorene. The room temperature thermal conductivity along the
armchair direction is determined to be 86.25-131.2 Wm-1K-1 with a flake length
of 5-100 um, and the corresponding value in the zigzag direction is
approximately 42% of that in the armchair direction. Other important thermal
properties of M2CO2 are also considered, including their specific heat and
thermal expansion coefficients. The theoretical room temperature thermal
expansion coefficient of Hf2CO2 is 6.094x10-6 K-1, which is lower than that of
most metals. Moreover, Hf2CO2 is determined to be a semiconductor with a band
gap of 1.657 eV and to have high and anisotropic carrier mobility. At room
temperature, the Hf2CO2 hole mobility in the armchair direction (in the zigzag
direction) is determined to be as high as 13.5x103 cm2V-1s-1 (17.6x103
cm2V-1s-1), which is comparable to that of phosphorene. Broader utilization of
Hf2CO2 as a material for nanoelectronics is likely because of its moderate band
gap, satisfactory thermal conductivity, low thermal expansion coefficient, and
excellent carrier mobility. The corresponding thermal and electrical properties
of Ti2CO2 and Zr2CO2 are also provided here for comparison. Notably, Ti2CO2
presents relatively low thermal conductivity and much higher carrier mobility
than Hf2CO2, which is an indication that Ti2CO2 may be used as an efficient
thermoelectric material.
