First-Principles Study on Electronic Structure, Optical Properties, and Intrinsic Defect-Induced p-Type Conductivity of RbYS2

doi:10.16553/j.cnki.issn1000-985x.2025.0258

Abstract

Abstract: Transparent conductive materials have significant application value in the field of optoelectronic devices due to their combination of high visible light transmittance and good electrical conductivity. However， the development of high-performance p-type transparent conductive materials still faces challenges. Based on the first-principles calculations of density functional theory， this study systematically analyzed the electronic structure， optical properties and p-type conductive behavior dominated by intrinsic defects of RbYS₂. The calculation results show that RbYS₂ is an indirect bandgap semiconductor with a bandgap width of 3.30 eV. The optical property calculations indicate that RbYS₂ exhibits weak absorption in the visible light region， demonstrating good transparency. Calculations of mechanical properties indicate that RbYS₂ has good mechanical stability and exhibits obvious mechanical anisotropy. Further studies on intrinsic defects and carrier thermodynamics simulations reveal that under S-rich growth conditions， Rb vacancy V_Rb is the most favorably formed acceptor-type defect， with a formation energy of 1.14 eV， and a transition levelε（0/-） locates 0.225 eV above the valence band maximum（VBM）. When the defects are formed during high-temperature growth and their concentration is fixed at 1 200 K followed by rapid quenching to room temperature， the hole concentration of the system can reach 5.78×10¹⁸ cm^-3， presenting stable p-type conductive characteristics at room temperature while maintaining good optical transparency.

Key words: RbYS₂; mechanical property; optical property; intrinsic defect; thermodynamic simulation; first-principle; density functional theory

CLC Number:

O469

ZOU Jiang, XIE Quan. First-Principles Study on Electronic Structure, Optical Properties, and Intrinsic Defect-Induced p-Type Conductivity of RbYS₂[J]. Journal of Synthetic Crystals, 2026, 55(5): 782-790.

Figures/Tables 7

Fig.1 Unit cell structure （a） and phonon spectra （b） of RbYS2

Fig.2 Band structure （a） and density of states （b） of RbYS2

Fig.3 （a） Variation relationship between real partε1（ω） and imaginary partε2（ω） of dielectric function；（b） absorption coefficientα（ω） of different thicknesses；（c） reflectivityR（ω）；（d） transmittanceT（ω） of different thicknesses

Table 1 Elastic modulus， shear modulus， Poisson ratio， and Pugh ratio of RbYS2 material determined based on three classical averaging methods： Voigt， Reuss， and Hill

Mechanical property	Voigt	Reuss	Hill
Elastic modulus/GPa	69.442	64.700	67.086
Shear modulus/GPa	28.146	25.851	26.997
Poisson ratio/GPa	0.237	0.251	0.242
Pugh ratio	1.548	1.678	1.608

Fig.4 Visualization of functions of elastic modulus （a）， shear modulus （b）， and Poisson ratio （c） in 2D and 3D

Fig.5 Chemical potential range （a） for the stable existence of RbYS2 and the formation energy of intrinsic defects under S-rich conditions （b）

Fig.6 Fermi level （a） and hole carrier concentration （b） under S-rich conditions with temperature as a function

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First-Principles Study on Electronic Structure, Optical Properties, and Intrinsic Defect-Induced p-Type Conductivity of RbYS₂

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