MgS的力学性质与p型缺陷的第一性原理计算OA

Transparent conducting materials(TCMs),which combine high optical transparency and good electrical conductivity,are essential in applications such as optoelectronic displays,solar cells,and low-emissivity windows.While n-type TCMs have been widely commercialized,the development of high-performance p-type TCMs remains challenging.MgS,with its wide band gap and high transmittance,has been identified as a promising candidate for p-type TCMs.In this work,the mechanical properties of zinc blende MgS were systematically investigated using hybrid functional method,and its p-type conduction mechanism is further explored through defect calculations.The calculated elastic constants satisfy the Born stability criteria,and the Pugh ratio of 3.08 indicates ductile behavior with a certain degree of anisotropy.Defect calculations reveal that under S-rich conditions,the VMg acts as a shallow acceptor with ionization energy e(0/-)=0.158 eV,favoring hole conduction.Moreover,a pronounced self-compensation effect is observed between NaMg and Naint under thermodynamic equilibrium,suggesting that non-equilibrium synthesis strategies,such as molecular beam epitaxy,should be considered for achieving stable p-type doping through NaMg defects.