Now showing items 1-3 of 3
Materials properties of out-of-plane heterostructures of MoS₂-WSe₂ and WS₂-MoSe₂
Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the transition metal dichalcogenides, specifically ...
Phytotoxicity of Silver Species to Egeria Densa and Applications to Phytoremediation
Silver species pose a significant threat to aquatic ecosystems because the use of silver nanoparticles (AgNps) for industrial applications is significantly increasing, as are discharges into waterways. The effects have ...
Band gap modulation in polythiophene and polypyrrole-based systems
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic and oligomer forms. Of particular interest ...