Electronic properties of bare and functionalized two-dimensional (2D) tellurene structures

Abstract

H, O, and F functionalized 2D Te. H-β-Te becomes indirect semiconductor, O-β-Te becomes metallic (both stable). Investigated binding to substrate.

Lone pair driven anisotropy in antimony chalcogenide semiconductors

“…This type of inter-ribbon binding energies can also be found in other systems. 62,63 The results of inter-ribbon binding energies without vdW corrections are given in Table S1 (ESI †).…”

A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe

“…[55][56][57] Although vdW interactions are more prevalent in bulk materials, it has been reported that it is important to take vdW effects into account for monolayers with a larger thickness. 35 Unlike graphene, 2D GaSe has a thickness of about 4.75 Å. The quasi-2D structure shown in Fig.…”

“…In addition, it has been reported that applying strain, 24,26,27 creating heterostructures, [28][29][30][31] and chemical functionalization [32][33][34] can effectively tune the electronic and optical properties of monolayer GaSe, and it has been reported that GaSe can be used as a suitable substrate for other 2D materials. 35,36 Although GaSe has been reliably synthesized and the lattice constant, quasiparticle gap, and optical gap have been experimentally characterized, 23,[37][38][39][40][41][42][43][44] results obtained from different computational methods vary slightly for these values. Since most of the predicted PTMCs other than GaSe have not been synthesized, a careful benchmark made for GaSe can provide a pathway to better analyze…”

Large piezoelectric and thermal expansion coefficients with negative Poisson's ratio in strain-modulated tellurene

“…The unusually low thermal conductivity in Tellurene is a major contributing factor towards increasing its power factor and efficiency in a thermoelectric device 48,49 . Also, the theoretical reports have shown that Te has a direct band gap 50,51 and hence, optical to electrical energy can be harnessed from it 41,42,52 . Te is fundamentally centrosymmetric but becomes non-centrosymmetric upon strain engineering.…”