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First-principles study of size- and edge-dependent properties of MXene nanoribbons
(American Physical Society, 2016-03-09)
We present results and analyses from first-principles calculations aimed at exploring the size- and edge-dependent properties of a wide range of MXene nanoribbons cut from two-dimensional (2D) semiconducting MXenes. The ...
New class of planar ferroelectric Mott insulators via first-principles design
(American Physical Society, 2015-12-11)
The bulk photovoltaic effect requires a low electronic band gap (i.e., ≈1-2 eV) and large electronic polarization, which is not common in known materials. Here we use first-principles calculations to design layered double ...