Tuning the electronic structures and anisotropic transport behaviors of GeSe monolayer by substitutional doping

Abstract

The electronic structures and anisotropic transport properties of doped-GeSe monolayers are systematically explored by performing the density functional theory combined with non-equilibrium Green’s function method. Numerical results of the cohesive energy and formation energy show that it is possible to substitute Ge/Se with isovalent atoms and group-V atoms at room temperature. Isovalent substitutions of Ge/Se atoms can maintain the semiconducting features of monolayer GeSe. While the doping of group-V atoms modifies drastically the electronic structures of doped-GeSe and makes metallic properties appear. In addition, the anisotropy of electronic transport of monolayer GeSe also can be effectively manipulated by substitutional doping. In particular, the isotropic electronic transport properties are shown in the devices based on GeSe with P substituting Ge atom. An obvious negative differential resistance behavior with a large current peak-to-valley ratio up to the radio of 103 is gained in N-dope device. These results are useful for the future potential applications of GeSe materials in next-generation high-efficiency electronic devices.

The theoretical prediction of the structural characteristics and SO2 adsorption-sensing properties of pristine HfS2 and TM-doped HfS2 monolayers (TM = Ni, Pd, or Pt)

“…The phenomenon of negative resistance has been reported on various 2D semiconductor materials. 64,65…”

“…The phenomenon of negative resistance has been reported on various 2D semiconductor materials. 64,65 The calculated sensitivity of sensor models based on TMdoped HfS 2 monolayers is non-linearly dependent on the bias voltage (Fig. 6(b), (d) and (f)).…”

Regulating the rectifying effect of zigzag germanium selenide nanoribbons by selective edge decoration

“…The formation energy (Ef) is calculated to determine the stability of GeSe nanoribbons with edge passivation. The calculation formula is as follows [30]: in which E total is the total energy of the edge-passivated GeSe nanoribbon, E bare denotes the energy of the bare GeSe nanoribbon, and E (N/P/S/Cl/OH/H) represents the energy of the isolated N/P/S/Cl/OH/H atoms, respectively. As shown in figure 1, a two-probe device is simulated to evaluate the electronic transport properties of ZGeSeNR with selective edge passivation.…”

“…Fortunately, the semiconducting material germanium selenide (GeSe), as an isoelectronic analog of black phosphorus, hosts a more stable geometric structure and anisotropic electronic properties [30]. Moreover, GeSe nanoribbons can also be categorized as armchair GeSe nanoribbon (AGeSeNR) or zigzag GeSe nanoribbon (ZGeSeNR) by cutting the GeSe monolayer along a specific direction.…”

Quasiparticle and excitonic effects in WSi2N4 monolayer

“…Therefore, they are a fascinating topic for experimental and theoretical researches owing to their promising applications in electronic and optoelectronics [20,21], field-effect transistors (FETs) [22], solar cells [23,24], thermoelectricity [25,26], catalysis [27], energy storage [28], and supercapacitors [29]. They show high charge carrier mobility [30], quantum spin Hall effect (QSHE) [31], nontrivial topological properties [32], electronic and thermal anisotropy [33][34][35], ultrahigh thermal conductance [36], optical transparency [37,38], and phonon-mediated superconductivity [39].…”