Enhanced DFT predictions of the structural and optoelectronic properties of MoTe2 for high performance photodetection: Application to GW-based functionals and Hubbard U and V corrections

• Main Authors: Yamusa, Shehu Aminu, Shaari, Amiruddin, Alsaif, Norah A. M., Rekik, Najeh, Lakshminarayana, G., Isah, Ibrahim, Ismail, Magaji, Razali, Razif
• Format: Article
• Published: Elsevier B.V. 2023
• Subjects: QC Physics
• Online Access: http://eprints.utm.my/106006/; http://dx.doi.org/10.1016/j.chemphys.2023.112018

Molybdenum ditelluride (MoTe2) is a promising two-dimensional material with ultimate prospective usage in high performance photodetection devices. In this study, we elucidate how this may be revealed and discuss how structural and optoelectronic properties of MoTe2 can be numerically accurately simu...