FIRST PRINCIPLES STUDY OF ELECTRONIC, ELASTIC AND OPTICALPROPERTIES OF SnO UNDER IN PLANE BIAXIAL STRAIN

摘要

Tin monooxide SnO due to high hole and electron mobility is an excellent bi polaroxide b ut due to small and indirect band gap it has limited application s for ph otovoltaicabsorbers. In this work, we calculate t he electronic properties of tensi le strained SnO usingfull potential augmented wave method based on th e density functional theory usingTB mBJ approximation. The effects of in plane biaxial strain on elect ronic structure,optical property and elastic property were also investigated. The calculated band structureand density of states show s that band gap of SnO increases due to the in plane biaxialtensile s train due to weak interaction of Sn O and Sn Sn A 68% increase in band gap isobserved with 4% strain on SnO as compared to unstrained SnO. For elastic and opticalproperties, elastic constant, real and imaginary part of the dielec tric function, reflectivity,abs orption coefficients of unstrained and st rained SnO were calculated which are in goodagreement with theoretical results. This study shows that the band gap engineering of SnOcan be useful for photovoltaic applications.