Fingerprints of Disordered Nanostructure Materials

The need to design and discover energy-efficient materials is fundamental to modern technology. Alongside experiment and theory, computer simulations have provided insights into the properties of materials. Computational materials design aims to understand the fundamental origin of complex materials' behavior and use this information to make predictions. This has the potential to mitigate experimental risk, cost, and time and accelerates the discovery of materials with exotic properties before synthesis in a laboratory. Low-dimensional materials are promising for exploring these exotic physics because their properties emerge from an intricate interplay among the electronic degrees of freedom often on many length/energy scales that can be harnessed to improve device performance. Often, materials contain defects, which could be significant in low-dimensional materials due to quantum confinement. Using a first-principles-based, many-body, typical medium approach [1], we explore the role of atomic defects on the electronic and absorption spectra of low-dimensional materials.

[1] C. E. Ekuma, V. Dobrosavljevic, and D. Gunlycke, Phys. Rev. Lett. 118, 106404 (2017).