First-Principles Study of nAlN/nScN Superlattices with High Dielectric Capacity for Energy Storage

• Published in: Nanomaterials (Basel, Switzerland) Vol. 12; no. 12; p. 1966
• Main Authors: Zhang, Wei-Chao, Wu, Hao, Sun, Wei-Feng, Zhang, Zhen-Peng
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 08-06-2022; MDPI
• Subjects: Constituents; Crystal structure; Crystallography; dielectric capacity; Dielectric properties; Electric fields; Electrical properties; Electronic structure; Energy gap; Energy storage; First principles; first-principles calculation; Geometry; Localization; Optimization; Permittivity; Polarizability; semiconductor superlattice; Semiconductors; Stability analysis; Structural stability; Superlattices; Thickness; Valence band; Wurtzite
• ISSN: 2079-4991; 2079-4991
• DOI: 10.3390/nano12121966

As a paradigm of exploiting electronic-structure engineering on semiconductor superlattices to develop advanced dielectric film materials with high electrical energy storage, the n*AlN/n*ScN superlattices are systematically investigated by first-principles calculations of structural stability, band structure and dielectric polarizability. Electrical energy storage density is evaluated by dielectric permittivity under a high electric field approaching the uppermost critical value determined by a superlattice band gap, which hinges on the constituent layer thickness and crystallographic orientation of superlattices. It is demonstrated that the constituent layer thickness as indicated by larger n and superlattice orientations as in (111) crystallographic plane can be effectively exploited to modify dielectric permittivity and band gap, respectively, and thus promote energy density of electric capacitors. Simultaneously increasing the thicknesses of individual constituent layers maintains adequate band gaps while slightly reducing dielectric polarizability from electronic localization of valence band-edge in ScN constituent layers. The AlN/ScN superlattices oriented in the wurtzite (111) plane acquire higher dielectric energy density due to the significant improvement in electronic band gaps. The present study renders a framework for modifying the band gap and dielectric properties to acquire high energy storage in semiconductor superlattices.