功能材料
功能材料
공능재료
JOURNAL OF FUNCTIONAL MATERIALS
2014年
12期
12102-12107
,共6页
第一性原理%β-Ga2O3%Al掺杂%电子结构%能带特性
第一性原理%β-Ga2O3%Al摻雜%電子結構%能帶特性
제일성원리%β-Ga2O3%Al참잡%전자결구%능대특성
First-principles%β-Ga2O3%Al-doped%electronic structure%energy band properties
采用第一性原理的平面波超软赝势方法,对β-Ga2O3掺Al的AlxGa2-xO3(x=0,0.5,1,1.5,2)合金进行结构优化、电子态密度和能带特性的研究。结果显示,Alx Ga2-x O3为间接宽能隙材料,能隙是由导带底Ga 4s态和价带顶 O 2p 态共同决定,其弯曲系数分别为0.452 eV(直接)和0.373 eV(间接)。当增大Al的掺杂量,Alx Ga2-x O3的体积变小,总能量升高,能隙逐渐增大,这与实验结果相一致。
採用第一性原理的平麵波超軟贗勢方法,對β-Ga2O3摻Al的AlxGa2-xO3(x=0,0.5,1,1.5,2)閤金進行結構優化、電子態密度和能帶特性的研究。結果顯示,Alx Ga2-x O3為間接寬能隙材料,能隙是由導帶底Ga 4s態和價帶頂 O 2p 態共同決定,其彎麯繫數分彆為0.452 eV(直接)和0.373 eV(間接)。噹增大Al的摻雜量,Alx Ga2-x O3的體積變小,總能量升高,能隙逐漸增大,這與實驗結果相一緻。
채용제일성원리적평면파초연안세방법,대β-Ga2O3참Al적AlxGa2-xO3(x=0,0.5,1,1.5,2)합금진행결구우화、전자태밀도화능대특성적연구。결과현시,Alx Ga2-x O3위간접관능극재료,능극시유도대저Ga 4s태화개대정 O 2p 태공동결정,기만곡계수분별위0.452 eV(직접)화0.373 eV(간접)。당증대Al적참잡량,Alx Ga2-x O3적체적변소,총능량승고,능극축점증대,저여실험결과상일치。
First-principles plan-wave pseudopotential method was used to calculate the optimized parameters,e-lectron density of states and energy band properties of Ga2-xAlxO3(x=0,0.5,1,1.5,2)alloys by doping Al in-toβ-Ga2 O3 .It was found thatβ-Ga2-x Alx O3 was indirect wide-bandgap material,the bowing parameter was 0.452 eV for direct bandgap and 0.373 eV for indirect bandgap.The bandgap ofβ-Ga2-xAlxO3 was determined by O2p state of valence band maximum and Ga4s state of conduction band minimum.When the increase in Al concentration of Ga2-x Alx O3 ,the volumes decreased,the total energies and the bandgap increased,which was consistent with the experimental results.
