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cond-mat.mtrl-sci2019
Introducing Open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodic assumption
James Charles, Sabre Kais, Tillmann Kubis
Simulations are essential to accelerate the discovery of new materials and to gain full understanding of known ones. Although hard to realize experimentally, periodic boundary cond…
cond-mat.mes-hall2019★ 39 cited
Non-equilibrium Green's function predictions of band tails and band gap narrowing in III-V semiconductors and nanodevices
Prasad Sarangapani, Yuanchen Chu, James Charles +1
High-doping induced Urbach tails and band gap narrowing play a significant role in determining the performance of tunneling devices and optoelectronic devices such as tunnel field-…