First-principles study of nonmetal doped monolayer MoSe2 for tunable electronic and photocatalytic properties

Abstract

Recently, two dimensional transition metal dichalcogenides become popular research topics because of their unique crystal and electronic structure. In this work, the geometrical structure, electronic, electrical transport, redox potentials and photocatalytic properties of nonmetal (H, B, C, Si, N, P, As, O, S, Te, F, Cl, Br and I) doped monolayer MoSe2 were investigated by first principle calculations. The binding energy indicates that nonmetal doped MoSe2 are energetically favorable compared to Se vacancies, except B- and C-doped. We have found that nonmetal dopants with an even number of valence electrons doped MoSe2 have p-type conductivity. On the contrary, nonmetal dopants with an odd number of valence electrons doped MoSe2 have p-type or n-type conductivity; and they have better photocatalytic performance.

Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe2: A First-Principles Study

“…Therefore, the change in the global electronic properties of I-doped MoTe 2 systems is attributed to local changes in electron distribution. 70 …”

Chlorine doping of MoSe2 flakes by ion implantation

“…At 4 K, the A1g phonon mode shifts towards lower wavenumber by about 2.3 cm -1 . If we assume that Cl is a shallow donor, 51 the red shift of the A1g mode with increasing Cl concentration can be explained based on the Fano interference caused by coupling between discrete optical phonons and carriers (see the inset in Fig. 6).…”

Simultaneous measurement of anisotropic thermal conductivity and thermal boundary conductance of 2-dimensional materials

“…Semiconducting layered materials based on transitional metal dichalcogenides (TMDs) such as MoS2, WS2, and MoSe2 have also shown attractive qualities for applications in electronic, optoelectronic, and spintronic devices [8][9][10][11][12][13] . MoS2 is particularly attractive in photonics and optoelectronics given the large on-off current ratios in devices and layer-dependent bandgap, which is direct for single-layer MoS2, indirect otherwise [8][9][10] .…”

“…Monolayer MoS2 exhibits a stronger photoluminescence compared to other TMDs. However, MoSe2 has a higher electrical conductivity as well as a direct bandgap, which is beneficial to applications such as transistors and photodetectors [11][12][13] .…”