In material science, we recognize that countless atomic configurations can be synthesized in laboratories. However, the sheer number of combinations presents a daunting challenge for traditional trial and error methods, often termed Edisonian experimentations. The core challenge lies in pinpointing the ideal configurations that can yield the desired physical properties for specific applications.

For over a decade, we have focused on addressing this pivotal question through the lens of inverse materials design. Leveraging profound insights into solid-state physics and first-principles calculations, our team has been at the forefront of unraveling the intricate relationships between atomic-level materials properties and basic elemental quantities. This has led to the establishment of principles of inverse design, which now serve as essential guides for experimental research, providing a deeper comprehension of the underlying physics and chemistry of materials. In this way, working closely with leading experimental and theoretical groups worldwide, we develop strategies for tailoring materials for application in solar cells and metal-ion batteries.

Our research centers on material doping, a crucial technique that introduces charge carriers through chemical modifications, transforming insulating materials into conductive ones. This process is fundamental to the advancement of functional materials, underpinning numerous applications in solid-state physics and device engineering. Typically, doping enhances the free carrier concentration in a material, with n-type and p-type doping being quintessential, altering the Fermi level to modify conductivity.

Recently, the narrative of doping has been extended with the discovery of antidoping phenomena, showing an inverse effect on electronic conductivity. While antidoping presents a novel avenue, the core of our investigation remains on conventional doping and its pivotal role in material science. Our goal is to unravel the intricacies of doping, leverage its potential to design novel materials, and understand the broader implications on electronic structures. Through a proof-of-concept approach, we aim to contribute valuable insights to the field, enhancing the understanding and application of doping phenomena in modern material science and device engineering.