江西理工大学学报
江西理工大學學報
강서리공대학학보
JOURNAL OF JIANGXI UNIVERSITY OF SCIENCE AND TECHNOLOGY
2014年
3期
95-100
,共6页
ZO模软化%电荷掺杂%单层六方氮化硼片%第一性原理计算
ZO模軟化%電荷摻雜%單層六方氮化硼片%第一性原理計算
ZO모연화%전하참잡%단층륙방담화붕편%제일성원리계산
ZO mode soft%charge doping%h-BN monolayer%first-principles calculation
基于密度泛函理论和密度泛函微扰理论，研究了电荷掺杂对单层六方氮化硼片（h-BN）红外活性的影响.研究发现h-BN片中具有红外活性的ZO模对电荷掺杂表现出强烈的软化行为，这不同于掺杂的石墨烯.而且ZO模对电子掺杂较空穴掺杂更敏感，且在K点较M点或Γ点软化得更强烈，频移高达193 cm-1.从原子振动图和ZO模能量差可以清楚地看到红外活性增强主要由ZO(K)模贡献，电荷掺杂引起的电子重新排布是红外活性增强的原因，这对设计具有强红外活性的电子器件具有很好的理论指导作用.
基于密度汎函理論和密度汎函微擾理論，研究瞭電荷摻雜對單層六方氮化硼片（h-BN）紅外活性的影響.研究髮現h-BN片中具有紅外活性的ZO模對電荷摻雜錶現齣彊烈的軟化行為，這不同于摻雜的石墨烯.而且ZO模對電子摻雜較空穴摻雜更敏感，且在K點較M點或Γ點軟化得更彊烈，頻移高達193 cm-1.從原子振動圖和ZO模能量差可以清楚地看到紅外活性增彊主要由ZO(K)模貢獻，電荷摻雜引起的電子重新排佈是紅外活性增彊的原因，這對設計具有彊紅外活性的電子器件具有很好的理論指導作用.
기우밀도범함이론화밀도범함미우이론，연구료전하참잡대단층륙방담화붕편（h-BN）홍외활성적영향.연구발현h-BN편중구유홍외활성적ZO모대전하참잡표현출강렬적연화행위，저불동우참잡적석묵희.이차ZO모대전자참잡교공혈참잡경민감，차재K점교M점혹Γ점연화득경강렬，빈이고체193 cm-1.종원자진동도화ZO모능량차가이청초지간도홍외활성증강주요유ZO(K)모공헌，전하참잡인기적전자중신배포시홍외활성증강적원인，저대설계구유강홍외활성적전자기건구유흔호적이론지도작용.
Based on density functional theory and density functional perturbation theory, the paper investigates the infrared-active responses of h-BN sheet to charge doping. It is found that infrared-active ZO mode in the h-BN sheet presents dramatic softening behavior, which is different from that of doped graphene. Moreover, ZO mode is more sensitive to electron doping than hole doping, and the softening of ZO mode is more sensitive at K point than at M or Γ point, with the frequency up to 193 cm-1. From the atomic displacements and the energy difference of ZO mode, it can be seen that the ZO (K) mode is the main reason for the infrared-active enhancement, resulting from the modification charge of density induced by doping. The results theoretically point out a new way to design infrared-active electronic device.
