First-Principles Calculation on Mechanical Properties and p-Type Defects of MgS

doi:10.16553/j.cnki.issn1000-985x.2025.0204

Abstract

Abstract: Transparent conducting materials （TCMs），which combine high optical transparency and good electrical conductivity，are essential in applications such as optoelectronic displays，solar cells，and low-emissivity windows. While n-type TCMs have been widely commercialized，the development of high-performance p-type TCMs remains challenging. MgS，with its wide band gap and high transmittance，has been identified as a promising candidate for p-type TCMs. In this work，the mechanical properties of zinc blende MgS were systematically investigated using hybrid functional method，and its p-type conduction mechanism is further explored through defect calculations. The calculated elastic constants satisfy the Born stability criteria，and the Pugh ratio of 3.08 indicates ductile behavior with a certain degree of anisotropy. Defect calculations reveal that under S-rich conditions，the V_Mg acts as a shallow acceptor with ionization energy ε（0/-）=0.158 eV，favoring hole conduction. Moreover，a pronounced self-compensation effect is observed between Na_Mg and Na_int under thermodynamic equilibrium，suggesting that non-equilibrium synthesis strategies，such as molecular beam epitaxy，should be considered for achieving stable p-type doping through Na_Mg defects.

Key words: MgS; mechanical property; intrinsic defect; p-type doping; first-principle; density functional theory; transparent conductive material

CLC Number:

O469

ZOU Jiang, XIE Quan. First-Principles Calculation on Mechanical Properties and p-Type Defects of MgS[J]. Journal of Synthetic Crystals, 2026, 55(2): 307-313.

Figures/Tables 7

Fig.1 Unit cell structure （a），phonon spectrum （b） of wurtzite-type MgS

Fig.2 Band structure （a），density of states （b） of MgS

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

Mechanical property	Voigt	Reuss	Hill
Elastic modulus/GPa	59.55	47.266	53.487
Shear modulus/GPa	22.30	17.261	19.782
Poisson ratio	0.340	0.369	0.352
Pugh ratio	2.700	3.488	3.044

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

Fig.4 Formation energies of intrinsic defects under Mg-rich conditions （a） and S-rich conditions （b）

Fig.5 Possible Na doping sources in MgS under balanced growth conditions

Fig.6 Formation energy of defects in Na-doped systems under S-rich conditions

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