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.

能隙在费米能级附近的冷金属已被证明具有降低晶体管和二极管功耗的巨大潜力。然而，仅研究了有限数量的二维冷金属。在这项工作中，我们通过系统材料搜索探索了 3D 冷金属，并在数据库中发现了 252 种类型。我们进行了第一性原理计算，以研究 30 种冷金属的电导和功函数，以供材料选择。此外，我们还研究了四种典型冷金属的热电性能，它们的塞贝克系数和品质因数比传统金属分别高出一个和两个数量级。具体来说，我们构建了具有 ZrRuSb 冷金属接触的单层 MoS ₂晶体管。我们的量子输运模拟表明，冷金属接触的 MoS ₂ FET 在 4 个十倍期内表现出小于 60 mV 十倍^{-1的亚阈值摆幅，并且在 0.5 V 电源电压下实现了超过 1 mA μm -1}的通态电流。我们的研究为探索3D冷金属开发电子和热电器件提供了理论基础和物质基础。