Electronic transport characteristics and nanodevice designs for β-HfNCl monolayer

The mechanical properties, electronic structure, electric transport and optoelectronic properties of a recently predicted wide bandgap semiconductor β-HfNCl monolayer are systematically studied by means of first-principles calculations. β-HfNCl monolayer is isotropic in mechanical properties, whose calculated Young's modulus, shear modulus, and layer modulus of β-HfNCl monolayer are 128.9–129.2, 44.28, and 119.46 N m⁻¹, respectively. An appropriate tensile strain (i.e., beyond 3 %) can induce a transition from indirect bandgap to direct bandgap. In addition, we construct several conceptual nanodevice structures based on β-HfNCl monolayer, such as pn-junction diodes, pin-junction field-effect transistors (FETs) and phototransistors. The electronic transport results reveal that the pn-junction diodes have obvious rectification effect and strong electric anisotropy. Their rectification ratios and electric anisotropy ratio (η) can reach up to 10⁶ and 3.69, respectively. The FETs have an obvious field-effect behavior with a slightly lower rectification ratio (1 0 ⁵). Moreover, we investigate the photoelectric response of the phototransistors of β-HfNCl monolayer under the illumination of light. They have a strong response to the light whose energy is larger than the violet light, indicating that the β-HfNCl monolayer can be a platform to detect the ultraviolet light. These findings provide crucial insights into the potential applications of β-HfNCl monolayer in electronic and optoelectronic devices.