A First-Principles Investigation on Electronic Structure, Optical and Thermoelectric Properties of Janus In2SeTe Monolayer

High thermoelectric performance of two-dimensional SiPGaS/As heterostructures

“…Our designed heterostructure's thermoelectric performance is better than those of reported heterostructures and monolayers, as depicted in Fig. 11(a) and S4 † 22,69–89 . It is highly anticipated that TE materials with ZT avg > 1 can be practically used in a large temperature range.…”

Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study

“…We have estimated the thermoelectric efficiency of the puckered Si 2 SeS monolayer by the electronic Figure of merit (ZTe) which is the upper limit of the Figure of merit (ZT). We note that ZTe has been previously used to study the thermoelectric properties in 2D materials [21, 22, 62, 63]. Figure 7D depicted the ZTe as a function of the chemical potential and under different biaxial strain values for the puckered Si 2 SeS monolayer at 300 K. we remark that the magnitude of ZTe of Si 2 SeS monolayer is strongly affected the chemical potential and biaxial strain.…”

“…Recent research shows that thermoelectric performances can be effectively improved by creating Janus monolayer MoSSe and ZrSSe [13,20]. In the same context, we recently used first-principles calculations to investigate the structural, electronic, optical, and thermoelectric properties of the Janus In 2 SeTe and Ge 2 SeS monolayers [21,22]. In addition, C. Tayran et al [23] have been modulated the band gap and optical properties of pristine SiP 2 S monolayer under biaxial strain effect by using density functional theory.…”

Ferro-piezoelectricity in emerging Janus monolayer BMX2 (M = Ga, In and X = S, Se): ab initio investigations

“…respectively, indicating that BInSe 2 has a relatively high polarizability. Furthermore, the static dielectric constant at zero energy is compatible with InSe, InTe, and In 2 SeTe monolayers 49,50 and is smaller compared to those of other two-dimensional materials. 51,52 Interestingly, the BMX 2 compounds have negative values in the range of 4.93-10.98 eV, indicating the metallic properties of our Janus monolayers in the UV region.…”