The rapid identification of materials and structures with properties tailored to specific applications is a fundamental aspect of the Materials Genome Initiative. A basic prerequisite for the success of the Initiative is the ability to predict the targeted properties starting from basic information about the atomic composition and configurations in the material. For devices such as solar cells, detectors, light-emitting diodes, and lasers, the key design consideration is the fraction of the incident light energy absorbed at any particular wavelength. This DMREF project focuses on a particular class of materials, dubbed “quasi-direct” semiconductors, for which a satisfactory theory of light absorption does not exist. The project will develop the theoretical tools needed for the calculation of optical absorption in quasi-direct semiconductors and validate the new theoretical methods by carrying out optical experiments in structures optimized for the accurate measurement of the absorption coefficient. 

More than 200 quasi-direct semiconductors have already been identified in the Materials Project database, and this project will make it possible to incorporate such materials as optical components of future devices. All codes released will be open source to maximize societal impact, and the semiconductor industry will also benefit from the highly trained STEM workforce delivered by the project. A strong educational focus will be placed on undergraduate students by partnering with the Arizona State University (ASU) Sundial Project, which recruits and mentors students who traditionally have limited access to STEM careers. At the University of Texas at Austin (UT Austin), undergraduates will be directly involved in the development of the new codes.