UT Dallas: Electronic, Thermodynamic & Dielectric Properties of Two Novel vdW Materials

New technical paper titled "A First-Principles Study on the Electronic, Thermodynamic and Dielectric Properties of Monolayer Ca(OH)2 and Mg(OH)2," from University of Texas at Dallas. With funding support from National Science Foundation and U.S. Department of Defense,  Defense Threat Reduction Agency. Abstract "We perform first-principles calculations to explore the electronic, thermodynam... » read more

Identification of two-dimensional layered dielectrics from first principles

Abstract "To realize effective van der Waals (vdW) transistors, vdW dielectrics are needed in addition to vdW channel materials. We study the dielectric properties of 32 exfoliable vdW materials using first principles methods. We calculate the static and optical dielectric constants and discover a large out-of-plane permittivity in GeClF, PbClF, LaOBr, and LaOCl, while the in-plane permittiv... » read more

Transition-Metal Nitride Halide Dielectrics for Transition-Metal Dichalcogenide Transistors

Abstract "Using first-principles calculations, we investigate six transition-metal nitride halides (TMNHs): HfNBr, HfNCl, TiNBr, TiNCl, ZrNBr, and ZrNCl as potential van der Waals (vdW) dielectrics for transition metal dichalcogenide (TMD) channel transistors. We calculate the exfoliation energies and bulk phonon energies and find that the six TMNHs are exfoliable and thermodynamically stabl... » read more