High-throughput approach to explore cold metals for electronic and thermoelectric devices

Abstract

Cold metals with an energy gap around the Fermi level have been shown a great potential for reducing the power dissipation of transistors and diodes. However, only a limited number of 2D cold metals have been studied. In this work, we explored 3D cold metals through a systematic material search and found 252 types in the database. We performed first-principles calculations to investigate the conductance and work functions of 30 cold metals for material selection. Additionally, we studied the thermoelectric properties of four typical cold metals, which possess much larger Seebeck coefficients and figure-of-merits than conventional metals, by one and two orders of magnitude, respectively. Specifically, we constructed a monolayer MoS2 transistor with a cold metal contact of ZrRuSb. Our quantum transport simulations indicate that cold metal contacted MoS2 FETs exhibit a subthreshold swing smaller than 60 mV decade−1 over four decades, and on-state currents over 1 mA μm−1 are achieved at a supply voltage of 0.5 V. Our research provides a theoretical foundation and material basis for exploring 3D cold metals in developing electronic and thermoelectric devices.