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Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS
Mit H. Naik, Manish Jain
Monolayer MoS has emerged as an interesting material for nanoelectronic and optoelectronic devices. The effect of substrate screening and defects on the electronic structure of…
Vacancy defect in bulk and at (100) surface of GaN: A combined first-principles theoretical and experimental analysis
Sanjay Nayak, Mit H. Naik, Manish Jain +2
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk a…
Size dependent electronic properties of silicon quantum dots - an analysis with hybrid, screened hybrid and local density functional theory
Dor Gabay, Xueyang Wang, Vitaly Lomakin +3
We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, s…
CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations
Mit H. Naik, Manish Jain
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level comput…
Origin of layer dependence in band structures of two-dimensional materials
Mit H. Naik, Manish Jain
We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a resul…