C u 2 ZnSn S 4 (CZTS) is a promising photovoltaic absorber material with earth-abundant
and nontoxic elements. However, the detrimental native defects and secondary phases of
CZTS will largely reduce the energy-conversion efficiencies. To understand the origin of
these problems during the growth of CZTS, we investigated the kinetic processes on CZTS
(1¯ 1¯ 2¯) surface, using first-principles calculations. A surface Zn atom was found to occupy
the Cu site near the surface easily due to a low reaction barrier, which may lead to a high Z n …

Abstract Cu2ZnSnS4 (CZTS) is a promising photovoltaic absorber material with earth
abundant and nontoxic elements. However, the detrimental native defects and secondary
phases of CSTS will largely reduce the energy conversion efficiencies. To understand the
origin of these problems during the growth of CZTS, we investigated the kinetic processes
on CZTS (-1-1-2) surface, using first principles calculations. A surface Zn atom was found to
occupy the subsurface Cu site easily due to a low reaction barrier, which may lead to a high …