Mg2Si is an important semiconducting silicide with several promising applications in photovoltaics, thermoelectrics, and optoelectronics. In this article, we perform a comprehensive density functional study of surface electronic structure, formation of localized surface states and their influence on relaxation and thermodynamic energies of (100), (110) and (111) surfaces of Mg2Si. The Tran-Blaha (TB09) meta-GGA exchange-correlation (xc) functional is used in order to correctly describe the surface electronic structures and the band gaps. The band gap of bulk Mg2Si computed using TB09 xc-functional is found to be 0.71 eV in excellent agreement with reported experimental values of 0.65-0.74 eV. Mg2Si(100) surfaces are found to be semiconducti...
The Si(111)2 × 1 surface has been widely studied via a range of different experimental and theoretic...
The narrow-gap magnesium silicide semiconductor Mg2Si is a promising mid-temperature (600–900 K) the...
International audienceWe report an ab initio study of the semiconducting Mg2X (with X = Si, Ge) comp...
Mg2Si is an important semiconducting silicide material with promising applications in optoelectronic...
We present results from ab initio, self-consistent calculations of electronic, transport, and bulk p...
AbstractThe electronic structure and optical properties of Mg2Si for the epitaxial relationship Mg2S...
AbstractThe formation energy, structure relaxation and electronic structure of Y-doped Mg2Si are inv...
[[abstract]]Ab initio total energy calculations based on a norm-conserving optimized pseudopotential...
Results of our ab initio calculations have revealed changes in electronic properties in Ca2Si semico...
This paper presents Density-Functional Perturbation Theory (DFPT) calculations on the electronic, vi...
A theoretical study of the electronic structure of the (111) surfaces of CoSi2 and NiSi2 and their i...
We present a first-principles study of the GdRh2Si2(001) surface electronic structure. Two surfaces,...
By means of ab initio calculations with hybrid functionals we show a possibility for quasi-2D silico...
By means of ab initio calculations with hybrid functionals we show a possibility for quasi-2D silico...
First principle calculations on the (112) surface of the group-IV elements diamond, silicon, germani...
The Si(111)2 × 1 surface has been widely studied via a range of different experimental and theoretic...
The narrow-gap magnesium silicide semiconductor Mg2Si is a promising mid-temperature (600–900 K) the...
International audienceWe report an ab initio study of the semiconducting Mg2X (with X = Si, Ge) comp...
Mg2Si is an important semiconducting silicide material with promising applications in optoelectronic...
We present results from ab initio, self-consistent calculations of electronic, transport, and bulk p...
AbstractThe electronic structure and optical properties of Mg2Si for the epitaxial relationship Mg2S...
AbstractThe formation energy, structure relaxation and electronic structure of Y-doped Mg2Si are inv...
[[abstract]]Ab initio total energy calculations based on a norm-conserving optimized pseudopotential...
Results of our ab initio calculations have revealed changes in electronic properties in Ca2Si semico...
This paper presents Density-Functional Perturbation Theory (DFPT) calculations on the electronic, vi...
A theoretical study of the electronic structure of the (111) surfaces of CoSi2 and NiSi2 and their i...
We present a first-principles study of the GdRh2Si2(001) surface electronic structure. Two surfaces,...
By means of ab initio calculations with hybrid functionals we show a possibility for quasi-2D silico...
By means of ab initio calculations with hybrid functionals we show a possibility for quasi-2D silico...
First principle calculations on the (112) surface of the group-IV elements diamond, silicon, germani...
The Si(111)2 × 1 surface has been widely studied via a range of different experimental and theoretic...
The narrow-gap magnesium silicide semiconductor Mg2Si is a promising mid-temperature (600–900 K) the...
International audienceWe report an ab initio study of the semiconducting Mg2X (with X = Si, Ge) comp...