Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure

Abstract

Abstract$$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 and $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 are well-known layered bulk structures with weak van der Waals interactions. In this work we explore the atomic lattice, dynamical stability, electronic and optical properties of $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ Sb 2 Te 3 monolayers using the density functional theory simulations. Molecular dynamics and phonon dispersion results show the desirable thermal and dynamical stability of studied nanosheets. On the basis of HSE06 and PBE/GGA functionals, we show that all the considered novel monolayers are semiconductors. Using the HSE06 functional the electronic bandgap of $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ Sb 2 Te 3 monolayers are predicted to be 2.15, 1.35 and 1.37 eV, respectively. Optical simulations show that the first absorption coefficient peak for $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ Sb 2 Te 3 monolayers along in-plane polarization is suitable for the absorption of the visible and IR range of light. Interestingly, optically anisotropic character along planar directions can be desirable for polarization-sensitive photodetectors. Furthermore, we systematically investigate the electrical transport properties with combined first-principles and Boltzmann transport theory calculations. At optimal doping concentration, we found the considerable larger power factor values of 2.69, 4.91, and 5.45 for hole-doped $$\hbox {Sb}_{{2}}\hbox {S}_{{3}}$$ Sb 2 S 3 , $$\hbox {Sb}_{{2}}\hbox {Se}_{{3}}$$ Sb 2 Se 3 , and $$\hbox {Sb}_{{2}}\hbox {Te}_{{3}}$$ Sb 2 Te 3 , respectively. This study highlights the bright prospect for the application of $$\hbox {Sb}_2\hbox {S}_3$$ Sb 2 S 3 , $$\hbox {Sb}_2\hbox {Se}_3$$ Sb 2 Se 3 and $$\hbox {Sb}_2\hbox {Te}_3$$ Sb 2 Te 3 nanosheets in novel electronic, optical and energy conversion systems.

Characterization of some optical and physical properties of As11.2S48.0Sb28.8Te12.0 and As20.8S48.0Sb19.2Te12.0 nanostructured polycrystalline semiconductors

“…For estimation of the band gap E g values, both, the spectra of the photocurrent and the Moss rule were used as in the case of amorphous (As 4 S 3 Se 3 ) 1-X Sn X and Ge x As x Se 1-2X thin films [11]. In accordance with this, the band gap takes the value of the wavelength at which the photocurrent fall down to a half of its maximum value: (4) The estimated value for As 11.2 S 48.0 Sb 28.8 Te 12.0 and As 20.8 S 48.0 Sb 19.2 Te 12.0 samples is about E g =1.41 eV and is close to that of E g =1.37 eV for Sb 2 Te 3 single monolayer [6].…”

“…The basic structural units of Sb 2 S 3 are the trigonal pyramidal arrangement SbS 3/2 bonded to each other by S atoms [4]. The crystal structure of Sb 2 Te 3 crystals with the band gap E g =1.37 eV exhibits the layered atomic arrangement in the rhombohedral structure which consists of three quintuplet layers (QLs) and each quintuplet layer contain five atoms in the order of Te 1 -Sb-Te 2 -Sb-Te 1 [5,6]. Some structural, thermoelectric and optical properties of Sb 2 Te 3 and Sb 2 S 3 (E g =2.15 eV) are reported in [6].…”

“…The crystal structure of Sb 2 Te 3 crystals with the band gap E g =1.37 eV exhibits the layered atomic arrangement in the rhombohedral structure which consists of three quintuplet layers (QLs) and each quintuplet layer contain five atoms in the order of Te 1 -Sb-Te 2 -Sb-Te 1 [5,6]. Some structural, thermoelectric and optical properties of Sb 2 Te 3 and Sb 2 S 3 (E g =2.15 eV) are reported in [6]. Some photoelectric properties of (Sb 15 As 30 Se 55 ) 100-x Te x (0x12.5 at.%) thin films were investigated in [7].…”

Effect of Point Defects on Electronic Structure of Monolayer GeS

“…In MoS2, the shift of the first-order Raman mode is affected by the concentration of S vacancies [49]. Moreover, intensive calculations related to defects and modification of 2D materials have been reported [50][51][52][53][54][55][56].…”

Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: A first-principles study

“…Among these forms of carbon allotropes, twodimensional (2D) graphene and its like have been extensively studied theoretically and experimentally. [16][17][18][19][20] In addition, graphene has piqued the curiosity of scientists in a wide range of domains. To be more specific, this 2D material is a single, thin sheet of carbon atoms organized in a hexagonal honeycomb pattern that is one atom thick.…”