Characteristics of p-type Mg-doped GaS and GaSe nanosheets

Abstract

The characteristics are investigated in the p-type Mg-doped GaS and GaSe nanosheets by means of first-principles calculations, showing that with increasing Mg doping concentration, the formation energy increases while the transition level decreases. Moreover, Mg impurity can create a shallower acceptor level in the GaSe nanosheet than in the GaS nanosheet. In particular, the transition level is 39.3 meV when Mg doping concentration is 0.056 in the GaSe nanosheets, which indicates that Mg impurity can offer effective p-type carriers in the GaSe nanosheets.

Magnetic modification of GaSe monolayer by absorption of single Fe atom

“…2a), consistent with the previous report. 18 The calculated band gap is 1.83 eV, which agrees well with the previous studies. 29 Both the energy band and TDOS show a coincident distribution for the majority and minority spin states ( Fig.…”

“…Doping with foreign atoms and creating vacancy defects, have been reported to produce high spin polarization in GaSe monolayer (ML), resulting in itinerant ferromagnetism and half-metallicity. 18,19 Relatively, the electronic and magnetic properties modied by adsorption of the foreign atoms are rarely reported. Because of the high electronic polarizability, high Curie temperature, and easy preparation, ferromagnetic materials, such as Fe, Co, and Ni, become the best option of adsorbates.…”

Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

“…This has prompted an intense study of defect properties in 2D materials including a number of firstprinciples calculations, for example, for monolayer BN [9,10], MoS 2 [11,12], GaN [13], AlN [14], GaS/GaSe [15], and SnS 2 [16].…”

3d transition metal doping-induced electronic structures and magnetism in 1T-HfSe2 monolayers

“…From Table 2, we can obtain the similar result that the polarized charges mainly arise from the localized 3d electrons of the TM atom while the contribution of six nearby Se atoms is relatively small. To probe the stability of the TM-doped 1T-HfSe 2 , the formation energy E form can be calculated according to the following formula 41,42 …”