Optimized structure and strain-sensitivity of electronic band gap of monolayer GeSe from quantum Monte Carlo

Scientific Achievement: Quantum Monte Carlo (QMC) methods are used to find the structure and electronic band gap of 2D GeSe, determining that the gap and its nature are highly tunable by strain.

Significance and Impact: Highly accurate QMC methods were used to obtain the full geometry of a complex 2D nanomaterial for the first time. The high tunability with strain of the band gaps indicates potential optical applications in this class of materials.

DOI: https://doi.org/10.1103/PhysRevMaterials.5.024002