Molecular Dynamics Simulations of CdTe / CdS Heteroepitaxy - Effect of Substrate Orientation

摘要: Molecular dynamics simulations were used to catalogue atomic scale structures of CdTe films grown on eight wurtzite (wz) and zinc-blende (zb) CdS surfaces. Polytypism, grain boundaries, dislocations other film defects detected. Dislocation lines distributed in three distinct ways. For the growths wz {0001} zb {111} surfaces, found throughout epilayers formed a network at interface. The within {1100}, {1120}, {110}, {010}, {1/10 1 1/10} surfaces an interface also threaded from towards film’s surface. In contrast, growth {112} surface only had localized This exhibited different orientation substrate reduce lattice mismatch strain energies, therefore, its misfit dislocation density. Our study indicates that could be utilized modify morphology networks mismatched multi-layered systems.