光学学报
光學學報
광학학보
ACTA OPTICA SINICA
2009年
11期
3152-3156
,共5页
崔冬萌%谢泉%陈茜%赵凤娟%李旭珍
崔鼕萌%謝泉%陳茜%趙鳳娟%李旭珍
최동맹%사천%진천%조봉연%리욱진
光学材料%Ru2Si3%第一性原理%外延%电子结构%光学性质
光學材料%Ru2Si3%第一性原理%外延%電子結構%光學性質
광학재료%Ru2Si3%제일성원리%외연%전자결구%광학성질
optical materials%Ru2Si3%first principles%epitaxial%electronic structure%optical property
基于第一性原理的赝势平面波方法,对异质外延关系为Ru2Si3(100)//Si(001),取向关系为Ru2Si3[010]//Si[110]正交相的Ru2Si3平衡体系下能带结构、态密度和光学性质等进行了理论计算.计算结果表明:当1.087 nm≤a≤1.099 nm时,正交相Ru2Si3的带隙值随着晶格常数a取值的增大而增大.当a取值为1.093 nm时,体系处于稳定状态,此时Ru2Si3是具有带隙值为0.773 eV的直接带隙半导体.Ru2Si3价带主要是由Si的3p,3s态电子及Ru 4d态电子构成;导带主要由Ru的4d及Si的3p态电子构成.外延稳定态及其附近各点处Ru2Si3介电函数的实部和虚部变化趋势基本一致,但外延稳定态Ru2Si3介电函数的曲线相对往低能区漂移,出现的介电峰减少且峰的强度明显增强.
基于第一性原理的贗勢平麵波方法,對異質外延關繫為Ru2Si3(100)//Si(001),取嚮關繫為Ru2Si3[010]//Si[110]正交相的Ru2Si3平衡體繫下能帶結構、態密度和光學性質等進行瞭理論計算.計算結果錶明:噹1.087 nm≤a≤1.099 nm時,正交相Ru2Si3的帶隙值隨著晶格常數a取值的增大而增大.噹a取值為1.093 nm時,體繫處于穩定狀態,此時Ru2Si3是具有帶隙值為0.773 eV的直接帶隙半導體.Ru2Si3價帶主要是由Si的3p,3s態電子及Ru 4d態電子構成;導帶主要由Ru的4d及Si的3p態電子構成.外延穩定態及其附近各點處Ru2Si3介電函數的實部和虛部變化趨勢基本一緻,但外延穩定態Ru2Si3介電函數的麯線相對往低能區漂移,齣現的介電峰減少且峰的彊度明顯增彊.
기우제일성원리적안세평면파방법,대이질외연관계위Ru2Si3(100)//Si(001),취향관계위Ru2Si3[010]//Si[110]정교상적Ru2Si3평형체계하능대결구、태밀도화광학성질등진행료이론계산.계산결과표명:당1.087 nm≤a≤1.099 nm시,정교상Ru2Si3적대극치수착정격상수a취치적증대이증대.당a취치위1.093 nm시,체계처우은정상태,차시Ru2Si3시구유대극치위0.773 eV적직접대극반도체.Ru2Si3개대주요시유Si적3p,3s태전자급Ru 4d태전자구성;도대주요유Ru적4d급Si적3p태전자구성.외연은정태급기부근각점처Ru2Si3개전함수적실부화허부변화추세기본일치,단외연은정태Ru2Si3개전함수적곡선상대왕저능구표이,출현적개전봉감소차봉적강도명현증강.
We calculated the electronic structure and optical properties of semiconductor material Ru2Si3 epitaxial on Si (001) that the epitaxial relation is Ru2Si3(100)//Si(001) with Ru2Si3 [010]//Si[110] by using the pseudopotentials plane-wave method based on first-principles methods. As shown by the calculated results, when the lattice parameter a is between 1. 087 nm with 1. 099 nm, the band gap of orthorhombic Ru2Si3 increases with the increase of α . The system is in the stable conduction as well as Ru2Si3 is a direct semiconductor with the band gap of 0. 773 eV when the lattice parameter is 1. 093 nm. The valence bands of Ru2Si3 are mainly composed of Si 3p, 3s and Ru 4d,the conduction bands are mainly composed of Ru 4d and Si 3p. The calculated real part and imaginary part of dielectric function shows that the trend of change is similar on the whole between the epitaxial stable conditions and its neighbouring points. However, the curves of epitaxial Ru2Si3 drift toward low energy and the number of dielectric function peak decreases as well as the intensity bocomes strong obviously.