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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 ...
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 ...