TY - JOUR
T1 - First-Principles Analysis of Structural Stability, Electronic and Phonon Transport Properties of Lateral MoS2-WX2 Heterostructures
AU - Lawson, Matthew
AU - Williamson, Izaak
AU - Ong, Zhun-Yong
AU - Li, Lan
N1 - Lawson, Matthew; Williamson, Izaak; Ong, Zhun-Yong; and Li, Lan. (2019). "First-Principles Analysis of Structural Stability, Electronic and Phonon Transport Properties of Lateral MoS2-WX2 Heterostructures". Computational Condensed Matter, 19, e00389-1 - e00389-9. https://doi.org/10.1016/j.cocom.2019.e00389
PY - 2019/6/1
Y1 - 2019/6/1
N2 - We performed first-principles-based methods to study the structural stability, electronic and phonon transport properties of lateral transition metal dichalcogenides. Specifically, we focused on the interface at the MoS 2 -WX 2 heterostructures, where X = S or Se. The structures underwent pseudo uniaxial strain testing for compression and tension from 0 to 10% at 2% intervals. The electronic and phonon densities of states were calculated at each interval in comparison with the unstrained structure. Computational results provide insight into the effect of uniaxial strain on structure, electronic and phonon transport processes, causing a crucial impact of use of the materials in electronic devices. In addition, combining the calculated force constants with the atomistic Green's function method reveals interfacial thermal transport at the heterostructure and its underlying phonon mechanisms.
AB - We performed first-principles-based methods to study the structural stability, electronic and phonon transport properties of lateral transition metal dichalcogenides. Specifically, we focused on the interface at the MoS 2 -WX 2 heterostructures, where X = S or Se. The structures underwent pseudo uniaxial strain testing for compression and tension from 0 to 10% at 2% intervals. The electronic and phonon densities of states were calculated at each interval in comparison with the unstrained structure. Computational results provide insight into the effect of uniaxial strain on structure, electronic and phonon transport processes, causing a crucial impact of use of the materials in electronic devices. In addition, combining the calculated force constants with the atomistic Green's function method reveals interfacial thermal transport at the heterostructure and its underlying phonon mechanisms.
UR - https://scholarworks.boisestate.edu/mse_facpubs/425
UR - https://doi.org/10.1016/j.cocom.2019.e00389
M3 - Article
JO - Computational Condensed Matter
JF - Computational Condensed Matter
ER -